CHEBI:169217 - Capsianoside I

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Capsianoside I
ChEBI ID CHEBI:169217
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H52O14
Net Charge 0
Average Mass 660.754
Monoisotopic Mass 660.33571
InChI InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+
InChIKey ISQUNAAALVXWGI-DFTZOVBQSA-N
SMILES O(C1C(O)C(O)C(OC1OC(CC/C=C(/CC/C=C(/CC(O)/C=C(\C)/C(O)=O)\C)\C)(C)C=C)CO)C2OC(C(O)C(O)C2O)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Capsianoside I (CHEBI:169217) 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-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
Manual Xrefs Databases
17216190 ChemSpider
HMDB0002318 HMDB
View more database links