CHEBI:178556 - (20S,24S)-Thornasterol B

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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 (20S,24S)-Thornasterol B
ChEBI ID CHEBI:178556
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H46O4
Net Charge 0
Average Mass 446.672
Monoisotopic Mass 446.33961
InChI InChI=1S/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3/t17-,18-,19-,20-,22+,23-,25-,26+,27-,28-/m0/s1
InChIKey HIFMMQXBNMUCMW-ILAOCYPDSA-N
SMILES O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)[C@H](C(C)C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing (20S,24S)-Thornasterol B (CHEBI:178556) is a bile acid (CHEBI:3098)
IUPAC Name
(2S,5S)-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-5,6-dimethylheptan-4-one
Manual Xref Database
LMST01031075 LIPID MAPS
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