CHEBI:190351 - 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid
ChEBI ID CHEBI:190351
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O4
Net Charge 0
Average Mass 432.645
Monoisotopic Mass 432.32396
InChI InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h5,7,16-24,28-29H,6,8-15H2,1-4H3,(H,30,31)/b7-5+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey HTHIXBFFDWLAFX-FGQCIORFSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C/C=C/C(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in intestinal content (MEO:0000968). of strain C57BL/6J  [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid (CHEBI:190351) is a cholestanoid (CHEBI:50401)
IUPAC Name
(E,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-enoic acid
Manual Xrefs Databases
4447321 ChemSpider
LMST04030060 LIPID MAPS
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