CHEBI:225488 - Calbistrin H

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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 H
ChEBI ID CHEBI:225488
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O9
Net Charge 0
Average Mass 524.651
Monoisotopic Mass 524.29853
InChI InChI=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
InChIKey PWYIRLZQQKCIPQ-ROXQJYFVSA-N
SMILES O=C(O[C@@H]1[C@@H]2[C@@](C(=O)C(O)CO)([C@H](C=C[C@H]2C[C@H](C1)CO)C)C)[C@H]([C@@H](O)/C(=C/C=C/[C@H](O)[C@H](O)C)/C)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
58132617 ChemSpider
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