Showing NP-Card for 7alpha,26-Dihydroxy-4-cholesten-3-one (NP0092155) (2024)

Record InformationVersion1.0Created at2022-05-11 18:58:50 UTCUpdated at2022-05-11 18:58:50 UTC NP-MRD IDNP0092155Secondary Accession NumbersNoneNatural Product IdentificationCommon Name7alpha,26-Dihydroxy-4-cholesten-3-oneDescription7 Alpha,26-Dihydroxy-4-cholesten-3-one, also known as 4-cholesten-7alpha,26-diol-3-one or 7,26-dhxyclso, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. It was first documented in 2000 (PMID: 11413487). 7 Alpha,26-Dihydroxy-4-cholesten-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).Structure

MOL3D MOLSDFPDBSMILESInChI

MOL for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

 Mrv0541 02241204052D 30 33 0 0 1 0 999 V2000 8.5568 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -5.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2713 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5568 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4147 -5.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4147 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -3.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4147 -3.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3987 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 -3.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2736 -3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1687 -2.8072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9757 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5277 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3347 -3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8867 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6167 -2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6937 -3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6318 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8423 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2458 -4.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 8 28 1 6 0 0 0 1 29 2 0 0 0 0 26 30 1 0 0 0 0M END

Download

3D MOL for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

 RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 7.0789 1.0897 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 0.1786 -0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4066 -1.2284 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -1.6034 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.2045 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -0.6360 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -0.3353 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.9348 0.7871 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0749 2.1379 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 1.1204 0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9240 1.0147 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.2642 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 0.0668 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1280 -0.8103 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1454 0.1474 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5979 0.5923 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.2060 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 0.3536 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0015 -0.8652 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -0.4287 0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5273 -1.8567 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 0.3435 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 1.5265 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.1598 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6748 1.6497 -1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 0.2406 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 -0.4863 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.3887 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -1.7018 -1.3363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7476 -1.8668 -2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 0.7933 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 1.0202 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 2.1375 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 0.3840 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 -1.2542 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 -1.9800 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -2.0847 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 1.2215 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 -0.2985 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -0.7240 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -1.6985 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 -0.2645 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -1.2589 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 1.0256 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 2.9920 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 2.0130 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 2.6222 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 2.2267 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 0.9165 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 1.8832 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -0.1559 -2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -1.1610 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 1.1116 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -1.4641 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 1.0709 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -0.2447 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 1.4026 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 1.3326 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 2.2095 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -1.8107 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -0.7777 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -1.0444 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -1.9532 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -2.0512 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -2.5980 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -0.3739 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 0.6304 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0337 1.7840 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 2.4125 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 0.1720 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -2.3197 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 -1.0038 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -2.7701 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -2.5652 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 29 1 0 29 30 1 0 29 28 1 0 28 27 1 0 27 26 2 0 26 24 1 0 24 25 2 0 24 23 1 0 23 22 1 0 22 20 1 0 20 21 1 1 20 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 10 1 0 18 13 1 0 15 14 1 0 20 27 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 6 3 35 1 0 3 36 1 0 4 37 1 0 5 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 8 44 1 1 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 6 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 13 53 1 6 14 54 1 1 29 73 1 1 30 74 1 0 28 71 1 0 28 72 1 0 26 70 1 0 23 68 1 0 23 69 1 0 22 66 1 0 22 67 1 0 21 63 1 0 21 64 1 0 21 65 1 0 15 55 1 6 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 19 60 1 0 19 61 1 0 19 62 1 0M END

Download

3D SDF for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

 Mrv0541 02241204052D 30 33 0 0 1 0 999 V2000 8.5568 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -5.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2713 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5568 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4147 -5.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4147 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -3.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4147 -3.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7002 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3987 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 -3.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2736 -3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1687 -2.8072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9757 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5277 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3347 -3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8867 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6167 -2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6937 -3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6318 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8423 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2458 -4.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 8 28 1 6 0 0 0 1 29 2 0 0 0 0 26 30 1 0 0 0 0M END> <DATABASE_ID>NP0092155> <DATABASE_NAME>NP-MRD> <SMILES>CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C> <INCHI_IDENTIFIER>InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1> <INCHI_KEY>KVJVJJWIEXCECB-JZGXDVPNSA-N> <FORMULA>C27H44O3> <MOLECULAR_WEIGHT>416.6365> <EXACT_MASS>416.329045274> <JCHEM_ACCEPTOR_COUNT>3> <JCHEM_AVERAGE_POLARIZABILITY>50.786615311087246> <JCHEM_BIOAVAILABILITY>1> <JCHEM_DONOR_COUNT>2> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one> <ALOGPS_LOGP>4.60> <JCHEM_LOGP>5.012645295> <ALOGPS_LOGS>-5.16> <JCHEM_MDDR_LIKE_RULE>1> <JCHEM_NUMBER_OF_RINGS>4> <JCHEM_PHYSIOLOGICAL_CHARGE>0> <JCHEM_PKA>17.41832287471465> <JCHEM_PKA_STRONGEST_ACIDIC>17.14119467931331> <JCHEM_PKA_STRONGEST_BASIC>-0.6026039801278201> <JCHEM_POLAR_SURFACE_AREA>57.53> <JCHEM_REFRACTIVITY>123.00929999999997> <JCHEM_ROTATABLE_BOND_COUNT>6> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>2.89e-03 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one> <JCHEM_VEBER_RULE>0$$$$

Download

3D-SDF for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

Download

PDB for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

HEADER PROTEIN 24-FEB-12 NONETITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 15.973 -11.031 0.000 0.00 0.00 C+0HETATM 2 C UNK 0 17.306 -11.801 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 18.640 -11.031 0.000 0.00 0.00 C+0HETATM 4 C UNK 0 18.640 -9.491 0.000 0.00 0.00 C+0HETATM 5 C UNK 0 17.306 -8.721 0.000 0.00 0.00 C+0HETATM 6 C UNK 0 15.973 -9.491 0.000 0.00 0.00 C+0HETATM 7 C UNK 0 19.974 -11.801 0.000 0.00 0.00 C+0HETATM 8 C UNK 0 21.307 -11.031 0.000 0.00 0.00 C+0HETATM 9 C UNK 0 21.307 -9.491 0.000 0.00 0.00 C+0HETATM 10 C UNK 0 19.974 -8.721 0.000 0.00 0.00 C+0HETATM 11 C UNK 0 22.641 -8.721 0.000 0.00 0.00 C+0HETATM 12 C UNK 0 22.641 -7.181 0.000 0.00 0.00 C+0HETATM 13 C UNK 0 21.307 -6.411 0.000 0.00 0.00 C+0HETATM 14 C UNK 0 19.974 -7.181 0.000 0.00 0.00 C+0HETATM 15 C UNK 0 24.106 -9.197 0.000 0.00 0.00 C+0HETATM 16 C UNK 0 25.011 -7.951 0.000 0.00 0.00 C+0HETATM 17 C UNK 0 24.106 -6.705 0.000 0.00 0.00 C+0HETATM 18 C UNK 0 22.911 -5.664 0.000 0.00 0.00 C+0HETATM 19 C UNK 0 24.582 -5.240 0.000 0.00 0.00 C+0HETATM 20 C UNK 0 26.088 -4.920 0.000 0.00 0.00 C+0HETATM 21 C UNK 0 18.640 -7.951 0.000 0.00 0.00 C+0HETATM 22 C UNK 0 27.118 -6.064 0.000 0.00 0.00 C+0HETATM 23 C UNK 0 28.625 -5.744 0.000 0.00 0.00 C+0HETATM 24 C UNK 0 29.655 -6.889 0.000 0.00 0.00 C+0HETATM 25 C UNK 0 23.551 -4.096 0.000 0.00 0.00 C+0HETATM 26 C UNK 0 31.162 -6.568 0.000 0.00 0.00 C+0HETATM 27 C UNK 0 29.179 -8.353 0.000 0.00 0.00 C+0HETATM 28 O UNK 0 22.641 -11.801 0.000 0.00 0.00 O+0HETATM 29 O UNK 0 14.639 -11.801 0.000 0.00 0.00 O+0HETATM 30 O UNK 0 32.192 -7.713 0.000 0.00 0.00 O+0CONECT 1 2 6 29 CONECT 2 1 3 CONECT 3 2 4 7 CONECT 4 3 5 10 21 CONECT 5 4 6 CONECT 6 5 1 CONECT 7 3 8 CONECT 8 7 9 28 CONECT 9 8 10 11 CONECT 10 9 4 14 CONECT 11 9 12 15 CONECT 12 11 13 17 18 CONECT 13 12 14 CONECT 14 13 10 CONECT 15 11 16 CONECT 16 15 17 CONECT 17 16 12 19 CONECT 18 12 CONECT 19 17 20 25 CONECT 20 19 22 CONECT 21 4 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 26 27 CONECT 25 19 CONECT 26 24 30 CONECT 27 24 CONECT 28 8 CONECT 29 1 CONECT 30 26 MASTER 0 0 0 0 0 0 0 0 30 0 66 0END

Download

3D PDB for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

Download

SMILES for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

Download

INCHI for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1

Download

Structure for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

Download

3D Structure for NP0092155 (7alpha,26-Dihydroxy-4-cholesten-3-one)

View in JSmol

Synonyms

Value	Source
7 a,26-Dihydroxy-4-cholesten-3-one	Generator
7 Α,26-dihydroxy-4-cholesten-3-one	Generator
(7alpha)-7,26-Dihydroxy-cholest-4-en-3-one	HMDB
4-Cholesten-7alpha,26-diol-3-one	HMDB
7,26-Dhxyclso	HMDB
7alpha,26-Dihydroxy-4-cholesten-3-one	HMDB
7alpha,26-Dihydroxycholest-4-en-3-one	HMDB

Chemical FormulaC₂₇H₄₄O₃Average Mass416.6365 DaMonoisotopic Mass416.32905 DaIUPAC Name(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-oneTraditional Name(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-oneCAS Registry NumberNot AvailableSMILES

CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChI KeyKVJVJJWIEXCECB-JZGXDVPNSA-NExperimental SpectraNot AvailablePredicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift SubmissionsNot AvailableSpeciesSpecies of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bostaurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical TaxonomyDescription Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.KingdomOrganic compounds Super ClassLipids and lipid-like molecules ClassSteroids and steroid derivatives Sub ClassBile acids, alcohols and derivatives Direct ParentDihydroxy bile acids, alcohols and derivatives Alternative Parents

Substituents

26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
3-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Fatty alcohol
Cyclohexenone
Fatty acyl
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic hom*opolycyclic compound

Molecular FrameworkAliphatic hom*opolycyclic compoundsExternal DescriptorsNot AvailablePhysical PropertiesStateNot AvailableExperimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.6	ALOGPS
logP	5.01	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.01 m³·mol⁻¹	ChemAxon
Polarizability	50.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon