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CHEBI:191515 - Musabalbisiane C

ChEBI IDCHEBI:191515
ChEBI NameMusabalbisiane C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O12
Net Charge0
Average Mass568.616
Monoisotopic Mass568.25198
SMILESC/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(=O)O
InChIInChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
InChIKeyCPJNTZBFGMGXON-DFBMNNFESA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Musabalbisiane C (CHEBI:191515) is a diterpenoid (CHEBI:23849)
IUPAC Name 
2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(uran-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(E)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid
Manual XrefsDatabases
HMDB0038682HMDB
30777288ChemSpider