EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:223297 - Calbistrin C

ChEBI IDCHEBI:223297
ChEBI NameCalbistrin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O8
Net Charge0
Average Mass542.669
Monoisotopic Mass542.28797
SMILESCC(/C=C/C=C(\C)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@](C)(O)[C@](C)(C(=O)CCO)[C@H]21)=C\C=C\C(=O)O
InChIInChI=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
InChIKeyVBTJSQZQYFMROV-CNLDLGIASA-N
Species of MetaboliteComponentSourceComments
Penicillium restrictum (ncbitaxon:69784) - PubMed (8436558)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
22912764ChemSpider