EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185173 - Methyl (3R,4R,6ar,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

Default Structure
ChEBI IDCHEBI:185173
ChEBI NameMethyl (3R,4R,6ar,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H50O5
Net Charge0
Average Mass526.758
Monoisotopic Mass526.36582
SMILES[H][C@]12C3=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)OC)C5CC[C@@]4(C)[C@]3(C)CC[C@@]1(C)CC[C@@H](C)[C@@H]2C
InChIInChI=1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25-,26+,27?,29-,30+,31-,32-,33-/m1/s1
InChIKeyLFLJTCVAAOWHTD-BHPNAFPPSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
Methyl (3R,4R,6ar,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate (CHEBI:185173) is a triterpenoid (CHEBI:36615)
IUPAC Name 
methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
Manual XrefsDatabases
35014190ChemSpider
HMDB0036673HMDB