CHEBI:193181 - Thornasterol A

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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 Thornasterol A
ChEBI ID CHEBI:193181
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(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3/t17-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
InChIKey VPOAVTZKTUOUHN-GUKQNFHTSA-N
SMILES O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)CC(C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Thornasterol A (CHEBI:193181) is a bile acid (CHEBI:3098)
IUPAC Name
(2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
Manual Xrefs Databases
29215959 ChemSpider
LMST01010319 LIPID MAPS
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