CHEBI:67958 - Casearupestrin D, (rel)-

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ChEBI Name Casearupestrin D, (rel)-
ChEBI ID CHEBI:67958
Definition A natural product found in Casearia rupestris.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C36H50O10
Net Charge 0
Average Mass 642.77620
Monoisotopic Mass 642.34040
InChI InChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16-/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1
InChIKey KAIWHFAEAXEXOF-PDNIMGFCSA-N
SMILES [H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O
Metabolite of Species Details
Casearia rupestris (IPNI:48080-2) Found in leaf (BTO:0000713). Diethyl ether phase of the ethanolic extract of dried, ground, macerated leaves See: PubMed
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 Casearupestrin D, (rel)- (CHEBI:67958) has role metabolite (CHEBI:25212)
Casearupestrin D, (rel)- (CHEBI:67958) is a naphthofuran (CHEBI:39270)
Citation Waiting for Citations Type Source
21381705 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:fatty acid ester(CHEBI:35748); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:oxolanes(CHEBI:26912); ISA:enoate ester(CHEBI:51702); ISA:secondary alcohol(CHEBI:35681); ISA:organonitrogen compound(CHEBI:35352); ISA:monocarboxylic acid(CHEBI:25384); ISA:acetal(CHEBI:59769); ISA:carbonyl compound(CHEBI:36586);