EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169153 - Musabalbisiane A

ChEBI IDCHEBI:169153
ChEBI NameMusabalbisiane A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O12
Net Charge0
Average Mass496.465
Monoisotopic Mass496.15808
SMILESO=C[C@]12CC[C@@H](O)[C@@](CC(=O)O)(C(=O)O)[C@@]1(C=O)[C@H](O)C[C@@H](CO)[C@]21C[C@@H](c2ccoc2)O[C@H]1O
InChIInChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1
InChIKeyOCCSGWHBAQZQOW-ZUKDTQBBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Musabalbisiane A (CHEBI:169153) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,2R,2'R,4aS,5R,5'S,6R,8R,8aR)-1-(carboxymethyl)-4a,8a-diormyl-5'-(uran-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylic acid
Manual XrefsDatabases
HMDB0038680HMDB
30777286ChemSpider