CHEBI:168659 - 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol

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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 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol
ChEBI ID CHEBI:168659
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H46O3
Net Charge 0
Average Mass 442.684
Monoisotopic Mass 442.34470
InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1
InChIKey MYWAIWDQTCHPTH-YCIQJMEESA-N
SMILES O[C@@H]1[C@@]([C@]2([C@@](C3=C(C4[C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)[H])(C)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Gallus gallus (NCBI:txid9031) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol (CHEBI:168659) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,4S,5R,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Manual Xrefs Databases
30792017 ChemSpider
C15808 KEGG COMPOUND
CPD-4577 MetaCyc
HMDB0001181 HMDB
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