CHEBI:173199 - 3alpha,7alpha,12alpha-Trihydroxy-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,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid
ChEBI ID CHEBI:173199
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O5
Net Charge 0
Average Mass 448.644
Monoisotopic Mass 448.31887
InChI InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h5,7,15-24,28-30H,6,8-14H2,1-4H3,(H,31,32)/b7-5+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey QSXDPPCWQOXDPP-GFQZIOBESA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C/C=C/C(C)C(O)=O)C)[H])[H])C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in feces (BTO:0000440). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid (CHEBI:173199) is a cholestanoid (CHEBI:50401)
IUPAC Name
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid
Manual Xrefs Databases
4447326 ChemSpider
LMST04030065 LIPID MAPS
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