EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168384 - Cinncassiol A 19-glucoside

ChEBI IDCHEBI:168384
ChEBI NameCinncassiol A 19-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O12
Net Charge0
Average Mass544.594
Monoisotopic Mass544.25198
SMILESCC1=C(C(C)COC2OC(CO)C(O)C(O)C2O)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O
InChIInChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3
InChIKeyCFJQVFNNHAUXCF-UHFFFAOYSA-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)
Cinncassiol A 19-glucoside (CHEBI:168384) is a terpene glycoside (CHEBI:61777)
IUPAC Name 
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Manual XrefsDatabases
HMDB0035165HMDB