EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168476 - Capsianoside IV

ChEBI IDCHEBI:168476
ChEBI NameCapsianoside IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H52O13
Net Charge0
Average Mass644.755
Monoisotopic Mass644.34079
SMILESC=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+
InChIKeyJZULENLOKOXFRW-MZKRGWHTSA-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)
Capsianoside IV (CHEBI:168476) is a sophorolipid (CHEBI:51075)
IUPAC Name 
(2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
Manual XrefsDatabases
HMDB0030736HMDB