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trans-4-coumaroylshikimate

PropertiesImage
MNX_IDMNXM2787 Image of MNXM2787
referencechebi:57768
formulaC16H15O7
global charge-1
mol weight319.289
InChIKeyGVECSFFLZYNEBO-PDXJTRCTSA-M
InChIInChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1 Image of MNXM2787
SMILES (mnx)[CH:1]1=[CH:4][C:11]([OH:17])=[CH:5][CH:2]=[C:9]1/[CH:3]=[CH:6]/[C:14](=[O:19])[O:23][C@@H:13]1[CH2:8][C:10]([C:16](=[O:21])[OH:22])=[CH:7][C@@H:12]([OH:18])[C@H:15]1[OH:20]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57768
chebi:57768
GVECSFFLZYNEBO-PDXJTRCTSA-M 		trans-4-coumaroylshikimate
(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylate
4-coumaroylshikimate
4-coumaroylshikimate anion
4-coumaroylshikimate(1-)

seed.compound:cpd01890
seedM:cpd01890
GVECSFFLZYNEBO-PDXJTRCTSA-M 		4-Coumaroylshikimate
4-coumaroylshikimate
trans-(p-coumaroyl)-shikimate
trans-5-O-(4-Coumaroyl)shikimate
trans-5-O-(4-coumaroyl)shikimate

sabiork.compound:6396
sabiorkM:6396
kegg.compound:C02947
keggC:C02947
GVECSFFLZYNEBO-PDXJTRCTSA-N 		4-Coumaroylshikimate
trans-5-O-(4-Coumaroyl)shikimate

CHEBI:16428
chebi:16428
GVECSFFLZYNEBO-PDXJTRCTSA-N 		4-coumaroylshikimic acid
(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid
4-Coumaroylshikimate
trans-5-O-(4-Coumaroyl)shikimate
trans-5-O-(4-coumaroyl)shikimate

metacyc.compound:CPD-412
metacycM:CPD-412
GVECSFFLZYNEBO-PDXJTRCTSA-M 		trans-5-O-(4-coumaroyl)shikimate
4-coumaroylshikimate
trans-(p-coumaroyl)-shikimate

chebi:11980
chebi:1814
chebi:20350
keggC:M_C02947
seedM:M_cpd01890 		secondary/obsolete/fantasy identifier