CHEBI:70670 - 3beta-O-cis-caffeoylbetulinic acid

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ChEBI Name 3beta-O-cis-caffeoylbetulinic acid
ChEBI ID CHEBI:70670
Definition A natural product found in Durio carinatus.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C39H54O6
Net Charge 0
Average Mass 618.84250
Monoisotopic Mass 618.39204
InChI InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey MNUNUJQYFJZRHQ-MDQHOGMVSA-N
SMILES [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
Metabolite of Species Details
Durio carinatus (NCBI:txid140961) Found in stem (BTO:0001300). Previous component: stem bark; Methanol-soluble extract of macerated, powdered stem bark See: DOI
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3beta-O-cis-caffeoylbetulinic acid (CHEBI:70670) has parent hydride lupane (CHEBI:36485)
3beta-O-cis-caffeoylbetulinic acid (CHEBI:70670) has role metabolite (CHEBI:25212)
3beta-O-cis-caffeoylbetulinic acid (CHEBI:70670) is a triterpenoid (CHEBI:36615)
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:hydroxy steroid(CHEBI:35350); ISA:cinnamate ester(CHEBI:36087); ISA:hydroxycinnamic acid(CHEBI:24689); ISA:olefinic compound(CHEBI:78840); ISA:catechols(CHEBI:33566); ISA:styrenes(CHEBI:26799); ISA:fatty acid ester(CHEBI:35748); ISA:dicarboxylic acid(CHEBI:35692); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:enoate ester(CHEBI:51702); ISA:polyol(CHEBI:26191); ISA:organic heterocyclic compound(CHEBI:24532); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:carboxylic acid(CHEBI:33575); ISA:carbonyl compound(CHEBI:36586); ISA:aromatic alcohol(CHEBI:33854);