EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:144077 - (9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside

ChEBI IDCHEBI:144077
ChEBI Name(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside
Stars
ASCII Name(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside
DefinitionA monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside. The major species at pH 7.3
Last Modified28 February 2024
SubmitterAnne Morgat
DownloadsMolfile
FormulaC30H53O13
Net Charge-1
Average Mass621.741
Monoisotopic Mass621.34917
SMILESO=C([O-])CCCCCCC/C=C\CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H54O13/c31-18-20-23(35)25(37)27(39)29(41-20)43-28-26(38)24(36)21(19-32)42-30(28)40-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(33)34/h1-2,20-21,23-32,35-39H,3-19H2,(H,33,34)/p-1/b2-1-/t20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChIKeySDMYLWZFOYLRNG-UTRUZEGLSA-M
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside (CHEBI:144077) has functional parent 18-hydroxyoleate (CHEBI:78424)
(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside (CHEBI:144077) is a monounsaturated fatty acid (CHEBI:25413)
(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside (CHEBI:144077) is conjugate base of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside (CHEBI:229691)
Incoming Relation(s)
(9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside (CHEBI:229691) is conjugate acid of (9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside (CHEBI:144077)
IUPAC Name 
(9Z)-18-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]octadec-9-enoate
Synonym  Source
18-hydroxyoleate 18-O-sophorosideChEBI
UniProt Name  Source
(9Z)-18-hydroxyoctadec-9-enoate 18-O-sophorosideUniProt