EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:195272 - [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid

ChEBI IDCHEBI:195272
ChEBI Name[(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O14
Net Charge0
Average Mass648.658
Monoisotopic Mass648.24181
SMILESCC(C)/C(O)=C1\C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O
InChIInChI=1S/C32H40O14/c1-12(2)17(35)16-18-26(4,21(43-22(16)38)13-7-8-42-10-13)19(36)20(37)32-27(5)14(9-15(33)34)25(3)11-29(27)30(41,23(25)39)24(40)31(18,32)45-28(6,44-29)46-32/h7-8,10,12,14,18-21,23-24,35-37,39-41H,9,11H2,1-6H3,(H,33,34)/b17-16+
InChIKeyFLRUCNJMPLRHQE-WUKNDPDISA-N
ChEBI Ontology
Outgoing Relation(s)
[(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid (CHEBI:195272) is a limonoid (CHEBI:39434)
IUPAC Name 
2-[(3E)-6-(uran-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid