EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:231988 - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

Default Structure
ChEBI IDCHEBI:231988
ChEBI Name4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O2
Net Charge0
Average Mass440.712
Monoisotopic Mass440.36543
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1
InChIKeyPGGIMLIQOHYFIS-DHVLVQQASA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) esophageal mucosa (BTO:0002859) MetaboLights (MTBLS4816)
ChEBI Ontology
Outgoing Relation(s)
4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol (CHEBI:231988) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carbaldehyde
Manual XrefsDatabases
HMDB0001421HMDB