CHEBI:3443 - caryoptin

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ChEBI Name caryoptin
ChEBI ID CHEBI:3443
Definition A diterpenoid isolated from Caryopteris divaricata.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H36O9
Net Charge 0
Average Mass 492.55860
Monoisotopic Mass 492.23593
InChI InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKey QVORLEZTALRJNW-JYGGJEPESA-N
SMILES C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1
Metabolite of Species Details
Caryopteris divaricata (NCBI:txid54463) See: DOI
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing caryoptin (CHEBI:3443) has role plant metabolite (CHEBI:76924)
caryoptin (CHEBI:3443) is a acetate ester (CHEBI:47622)
caryoptin (CHEBI:3443) is a cyclic acetal (CHEBI:59770)
caryoptin (CHEBI:3443) is a diterpenoid (CHEBI:23849)
caryoptin (CHEBI:3443) is a furofuran (CHEBI:47790)
caryoptin (CHEBI:3443) is a spiro-epoxide (CHEBI:133131)
IUPAC Name
(1R,2S,4aS,5R,6S,8R,8aS)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2R,3aR,6aR)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate
Manual Xrefs Databases
C00003411 KNApSAcK
C09070 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1336428 Reaxys Registry Number Reaxys
50645-63-1 CAS Registry Number KEGG COMPOUND
Last Modified
24 August 2016