CHEBI:177277 - 4a-Methylzymosterol-4-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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-Methylzymosterol-4-carboxylic acid
ChEBI ID CHEBI:177277
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-/m0/s1
InChIKey MYWAIWDQTCHPTH-IUGQOUSLSA-N
SMILES O[C@@H]1[C@@](C2[C@@](C3=C(C4[C@@](C(CC4)[C@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)(C)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in liver (BTO:0000759). of strain C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing 4a-Methylzymosterol-4-carboxylic acid (CHEBI:177277) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3S,4S,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2S)-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
C15808 KEGG COMPOUND
CPD-4577 MetaCyc
HMDB0006927 HMDB
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