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CHEBI:225488 - Calbistrin H

ChEBI IDCHEBI:225488
ChEBI NameCalbistrin H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O9
Net Charge0
Average Mass524.651
Monoisotopic Mass524.29853
SMILESC/C(=C\C=C\[C@H](O)[C@@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](CO)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)C(O)CO)[C@@H]12
InChIInChI=1S/C28H44O9/c1-15(7-6-8-21(32)18(4)31)25(34)17(3)27(36)37-23-12-19(13-29)11-20-10-9-16(2)28(5,24(20)23)26(35)22(33)14-30/h6-10,16-25,29-34H,11-14H2,1-5H3/b8-6+,15-7+/t16-,17-,18+,19+,20-,21-,22?,23-,24+,25-,28-/m0/s1
InChIKeyPWYIRLZQQKCIPQ-ROXQJYFVSA-N
ChEBI Ontology
Outgoing Relation(s)
Calbistrin H (CHEBI:225488) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
[(1S,3R,4aR,7S,8S,8aS)-8-(2,3-dihydroxypropanoyl)-3-(hydroxymethyl)-7,8-dimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalen-1-yl] (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyldeca-4,6-dienoate
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