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

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rosmarinic acid

MNXM722836 is deprecated and here replaced by MNXM731508
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM731508
reference	chebi:17226
formula	C₁₈H₁₆O₈
global charge	0
mol weight	360.318
InChIKey	DOUMFZQKYFQNTF-ZZXKWVIFSA-N
InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+
SMILES	O=C(/C=C/C1=CC=C(O)C(O)=C1)OC(CC1=CC(O)=C(O)C=C1)C(=O)O

MNX internals

InChI (mnx)	InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16?
SMILES (mnx)	[CH:1]1=[CH:4][C:12]([OH:19])=[C:14]([OH:21])[CH:7]=[C:10]1/[CH:3]=[CH:6]/[C:17](=[O:23])[O:26][CH:16]([CH2:9][C:11]1=[CH:8][C:15]([OH:22])=[C:13]([OH:20])[CH:5]=[CH:2]1)[C:18](=[O:24])[OH:25]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17226 chebi:17226 DOUMFZQKYFQNTF-ZZXKWVIFSA-N	rosmarinic acid 3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid R-(+)-2-(3,4-Dihydroxycinnamoyloxy)-3-(3,4-dihydroxyphenyl)propionic acid alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy- benzenepropanoic acid
metacyc.compound:CPD-25183 metacycM:CPD-25183 CHEBI:58062 chebi:58062 DOUMFZQKYFQNTF-ZZXKWVIFSA-M	rosmarinate 3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate rosmarinate anion rosmarinate(1-)
chebi:15055 chebi:26582 chebi:8894 chebi:8895	secondary/obsolete/fantasy identifier