CHEBI:183628 - 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid

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ChEBI Name 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid
ChEBI ID CHEBI:183628
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O6
Net Charge 0
Average Mass 466.659
Monoisotopic Mass 466.32944
InChI InChI=1S/C27H46O6/c1-14(25(32)33)5-6-20(29)15(2)24-22(31)13-19-23-18(8-10-27(19,24)4)26(3)9-7-17(28)11-16(26)12-21(23)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14?,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,26+,27+/m1/s1
InChIKey PMUBYHLOSWGEMF-HUESEFGWSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H]([C@@H](O)CCC(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
Ganoderma lucidum (NCBI:txid5315) Found in primordium (BTO:0001886). See: MetaboLights Study
Ganoderma lucidum (NCBI:txid5315) Found in fruit body (BTO:0000487). 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 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid (CHEBI:183628) is a bile acid (CHEBI:3098)
IUPAC Name
(5S,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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]heptanoic acid
Manual Xrefs Databases
113385520 ChemSpider
LMST04030208 LIPID MAPS
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