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CHEBI:190071 - Musabalbisiane B

ChEBI IDCHEBI:190071
ChEBI NameMusabalbisiane B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30O12
Net Charge0
Average Mass498.481
Monoisotopic Mass498.17373
SMILESO=C[C@]1(CC(=O)O)[C@H](O)CC[C@]2(CO)[C@@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@@]21C(=O)O
InChIInChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1
InChIKeyDGMXGJQMPUKDQN-VLGBJMDQSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
Musabalbisiane B (CHEBI:190071) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(2'R,3R,4S,4aR,5R,5'S,7R,8R,8aS)-4-(carboxymethyl)-4-ormyl-5'-(uran-3-yl)-2',3,5-trihydroxy-7,8a-bis(hydroxymethyl)spiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-4a-carboxylic acid
Manual XrefsDatabases
HMDB0038681HMDB
30777284ChemSpider