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CHEBI:185235 - 6-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

ChEBI IDCHEBI:185235
ChEBI Name6-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H60O13
Net Charge0
Average Mass748.907
Monoisotopic Mass748.40339
SMILESC=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C40H60O13/c1-19-9-14-40(35(48)49)16-15-38(5)20(21(40)17-19)7-8-24-37(4)12-11-25(36(2,3)23(37)10-13-39(24,38)6)51-34-29(45)30(28(44)31(53-34)32(46)47)52-33-27(43)26(42)22(41)18-50-33/h7,21-31,33-34,41-45H,1,8-18H2,2-6H3,(H,46,47)(H,48,49)
InChIKeyJNXHXAHVUZXQNY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
6-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (CHEBI:185235) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid