CHEBI:166842 - 3-Acetyl-11-keto-beta-boswellic acid

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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 3-Acetyl-11-keto-beta-boswellic acid
ChEBI ID CHEBI:166842
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H48O5
Net Charge 0
Average Mass 512.731
Monoisotopic Mass 512.35017
InChI InChI=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
InChIKey HMMGKOVEOFBCAU-BCDBGHSCSA-N
SMILES O([C@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C)[H])=CC3=O)C)(CC2)C)[H])(CC1)C)[H])(C)C(O)=O)C(=O)C
Metabolite of Species Details
Enterobacter ludwigii (NCBI:txid299767) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Sphingobacterium faecium (NCBI:txid34087) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Pseudomonas protegens (NCBI:txid380021) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Stenotrophomonas maltophilia (NCBI:txid40324) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Citrobacter freundii (NCBI:txid546) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Klebsiella oxytoca (NCBI:txid571) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Serratia plymuthica (NCBI:txid82996) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing 3-Acetyl-11-keto-beta-boswellic acid (CHEBI:166842) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,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 Xrefs Databases
9343298 ChemSpider
AF7 PDBeChem
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Registry Number Type Source
67416-61-9 CAS Registry Number ChemIDplus