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

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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
ChEBI ID CHEBI:195272
Stars This entity has been manually annotated by a third party.
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Formula C32H40O14
Net Charge 0
Average Mass 648.658
Monoisotopic Mass 648.24181
InChI InChI=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+
InChIKey FLRUCNJMPLRHQE-WUKNDPDISA-N
SMILES O1C23C4(C56OC1(OC5(C(O)C2(O)C(O)C(C4CC(O)=O)(C3)C)C/7C(C(O)C6O)(C(OC(=O)\C7=C(\O)/C(C)C)C=8C=COC8)C)C)C
ChEBI Ontology
Outgoing [(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