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CHEBI:231315 - 3-Acetyl-11-keto-.beta.-boswellic acid

Default Structure
ChEBI IDCHEBI:231315
ChEBI Name3-Acetyl-11-keto-.beta.-boswellic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O5
Net Charge0
Average Mass512.731
Monoisotopic Mass512.35017
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIInChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-/m1/s1
InChIKeyHMMGKOVEOFBCAU-XUEZKKGGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
3-Acetyl-11-keto-.beta.-boswellic acid (CHEBI:231315) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3R,4R,6aR,6bS,8aR,11R,12S,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-carboxylic acid
Manual XrefsDatabases
5293329ChemSpider