MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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(E)-sinapate

	Properties	Image
MNX_ID	MNXM726760
reference	chebi:30023
formula	C₁₁H₁₁O₅
global charge	-1
mol weight	223.204
InChIKey	PCMORTLOPMLEFB-ONEGZZNKSA-M
InChI	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+
SMILES	COC1=CC(/C=C/C(=O)[O-])=CC(OC)=C1O

MNX internals

InChI (mnx)	InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
SMILES (mnx)	[CH3:1][O:15][C:8]1=[C:11]([OH:14])[C:9]([O:16][CH3:2])=[CH:6][C:7](/[CH:3]=[CH:4]/[C:10](=[O:12])[OH:13])=[CH:5]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	23
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
CHEBI:30023 chebi:30023 PCMORTLOPMLEFB-ONEGZZNKSA-M	(E)-sinapate (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 3,5-dimethoxy-4-hydroxycinnamate Sinapate trans-sinapate
vmhM:snpt vmhmetabolite:snpt PCMORTLOPMLEFB-ONEGZZNKSA-N	Sinapate (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
seed.compound:cpd00373 seedM:cpd00373 PCMORTLOPMLEFB-ONEGZZNKSA-M	Sinapate 3,5-Dimethoxy-4-hydroxycinnamic acid 3,5-dimethoxy-4-hydroxycinnamate 3,5-dimethoxy-4-hydroxycinnamic acid 4-hydroxy-3,5-dimethoxycinnamate Sinapic acid sinapate sinapic acid sinapinate sinapinic acid
kegg.compound:C00482 keggC:C00482 PCMORTLOPMLEFB-ONEGZZNKSA-N	Sinapate 3,5-Dimethoxy-4-hydroxycinnamic acid Sinapic acid
sabiork.compound:5112 sabiorkM:5112 PCMORTLOPMLEFB-ONEGZZNKSA-M	Sinapate 3,5-Dimethoxy-4-hydroxycinnamic acid Sinapic acid Sinapinic acid
hmdb:HMDB0032616 PCMORTLOPMLEFB-ONEGZZNKSA-N	Sinapic acid (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (E)-3,5-Dimethoxy-4-hydroxycinnamic acid (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid (E)-Sinapic acid (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoate (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid (e)-Sinapic acid 3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid 3,5-Dimethoxy-4-hydroxycinnamate 3,5-Dimethoxy-4-hydroxycinnamic acid 3-(4-Hydroxy-3,5-dimethoxyphenyl)-(2E)-2-propenoic acid 3-(4-Hydroxy-3,5-dimethoxyphenyl)-(e)-2-propenoic acid 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid 3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid 4-Hydroxy-3,5-dimethoxy-(e)-cinnamic acid 4-Hydroxy-3,5-dimethoxycinnamic acid E-Sinapinic acid SINAPINATE Sinapate Sinapinic acid Synapitic acid sinapinic acid trans-3,5-Dimethoxy-4-hydroxycinnamic acid trans-4-Hydroxy-3,5-dimethoxycinnamic acid trans-Sinapate trans-Sinapic acid trans-Sinapinic acid
metacyc.compound:SINAPATE metacycM:SINAPATE PCMORTLOPMLEFB-ONEGZZNKSA-M	sinapate 3,5-dimethoxy-4-hydroxycinnamate 3,5-dimethoxy-4-hydroxycinnamic acid 4-hydroxy-3,5-dimethoxycinnamate sinapic acid sinapinate sinapinic acid
CHEBI:15714 chebi:15714 PCMORTLOPMLEFB-ONEGZZNKSA-N	trans-sinapic acid (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid SINAPINATE sinapic acid sinapinic acid
hmdb:HMDB32616 chebi:15085 chebi:26680 chebi:26681 chebi:45676 chebi:9152 keggC:M_C00482 seedM:M_cpd00373 vmhM:M_snpt	secondary/obsolete/fantasy identifier