CHEBI:168160 - 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 11-Keto-beta-boswellic acid
ChEBI ID CHEBI:168160
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H46O4
Net Charge 0
Average Mass 470.694
Monoisotopic Mass 470.33961
InChI InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,24?,26-,27+,28-,29-,30-/m1/s1
InChIKey YIMHGPSYDOGBPI-IQQSWPBXSA-N
SMILES O[C@H]1[C@](C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CC[C@H]([C@@H]5C)C)C)=CC3=O)C)(CC2)C)(CC1)C)(C)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 11-Keto-beta-boswellic acid (CHEBI:168160) is a triterpenoid (CHEBI:36615)
IUPAC Name
(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-hydroxy-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 Xref Database
5293328 ChemSpider
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