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(+)-dehydrodiconiferyl acid carboxylate

PropertiesImage
MNX_IDMNXM162511 Image of MNXM162511
referencechebi:131935
formulaC20H16O8
global charge-2
mol weight384.34
InChIKeyJTHPLBUVRLOJBB-KCILRPRFSA-L
InChIInChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1
SMILESCOC1=CC([C@H]2OC3=C(OC)C=C(/C=C/C(=O)[O-])C=C3[C@@H]2C(=O)[O-])=CC=C1O
MNX internals
InChI (mnx)InChI=1/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1 Image of MNXM162511
SMILES (mnx)[CH3:1][O:26][C:14]1=[C:13]([OH:21])[CH:5]=[CH:4][C:11]([C@@H:18]2[C@@H:17]([C:20](=[O:24])[OH:25])[C:12]3=[C:19]([C:15]([O:27][CH3:2])=[CH:8][C:10](/[CH:3]=[CH:6]/[C:16](=[O:22])[OH:23])=[CH:7]3)[O:28]2)=[CH:9]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:131935
chebi:131935
JTHPLBUVRLOJBB-KCILRPRFSA-L 		(+)-dehydrodiconiferyl acid carboxylate
(+)-DCA-CC(2-)
(+)-dehydrodiconiferyl acid carboxylate(2-)
(2S,3S)-5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

seed.compound:cpd33870
seedM:cpd33870
JTHPLBUVRLOJBB-KCILRPRFSA-L 		(+)-DCA-CC
(+)-dehydrodiconiferyl acid carboxylate
(2S,3S)-5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

CHEBI:132250
chebi:132250
JTHPLBUVRLOJBB-KCILRPRFSA-N 		(+)-DCA-CC
(+)-dehydrodiconiferyl acid carboxylate
(2S,3S)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

metacyc.compound:CPD-18965
metacycM:CPD-18965
JTHPLBUVRLOJBB-KCILRPRFSA-L 		(+)-dehydrodiconiferyl acid carboxylate
(+)-DCA-CC
(2S,3S)-5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

seedM:M_cpd33870 		secondary/obsolete/fantasy identifier