CHEBI:223297 - Calbistrin C

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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 Calbistrin C
ChEBI ID CHEBI:223297
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H42O8
Net Charge 0
Average Mass 542.669
Monoisotopic Mass 542.28797
InChI InChI=1S/C31H42O8/c1-19(10-8-12-26(34)35)9-7-11-21(3)28(36)22(4)29(37)39-24-18-20(2)17-23-13-15-30(5,38)31(6,27(23)24)25(33)14-16-32/h7-13,15,17,20,22,24,27-28,32,36,38H,14,16,18H2,1-6H3,(H,34,35)/b9-7+,12-8+,19-10+,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1
InChIKey VBTJSQZQYFMROV-CNLDLGIASA-N
SMILES O=C(O)/C=C/C=C(/C=C/C=C(/[C@H](O)[C@@H](C(=O)O[C@@H]1[C@H]2C(C=C[C@]([C@@]2(C(=O)CCO)C)(O)C)=C[C@H](C1)C)C)\C)\C
Metabolite of Species Details
Penicillium restrictum (NCBI:txid69784) See: PubMed
ChEBI Ontology
Outgoing Calbistrin C (CHEBI:223297) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(2E,4E,6E,8E,10R,11S)-12-[[(1S,3S,7R,8R,8aS)-7-hydroxy-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
Manual Xref Database
22912764 ChemSpider
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