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(R)-rosmarinate

PropertiesImage
MNX_IDMNXM731509 Image of MNXM731509
referencechebi:71493
formulaC18H15O8
global charge-1
mol weight359.31
InChIKeyDOUMFZQKYFQNTF-WUTVXBCWSA-M
InChIInChI=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)/p-1/b6-3+/t16-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](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-/m1/s1 Image of MNXM731509
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][C@H: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)9
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-6981
metacycM:CPD-6981
CHEBI:71493
chebi:71493
DOUMFZQKYFQNTF-WUTVXBCWSA-M
(R)-rosmarinate
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoate
(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactate

CHEBI:50371
chebi:50371
DOUMFZQKYFQNTF-WUTVXBCWSA-N
(R)-rosmarinic acid
(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid
Rosmarinic acid

sabiork.compound:18856
sabiorkM:18856
DOUMFZQKYFQNTF-WUTVXBCWSA-N
Rosmaric acid

seed.compound:cpd01273
seedM:cpd01273
DOUMFZQKYFQNTF-WUTVXBCWSA-M
Rosmarinate
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoate
Rosmarinic acid
rosmarinate
rosmarinic acid
rosmary acid

kegg.compound:C01850
keggC:C01850
DOUMFZQKYFQNTF-WUTVXBCWSA-N
Rosmarinate
Rosmarinic acid
hmdb:HMDB0003572
DOUMFZQKYFQNTF-WUTVXBCWSA-N
Rosmarinic acid
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
(2R)-O-Caffeoyl-3-(3,4-dihydroxyphenyl)lactate
(2R)-O-Caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid
(R)-Rosmarinate
(Z)-Rosmarinic acid
Labiatenic acid
Labiatic acid
Rosemaric acid
Rosemary acid
Rosmarinate
Rosmarinic acid, (R-(e))-isomer
rosemary acid
trans-Rosmarinic acid

hmdb:HMDB0002887
hmdb:HMDB02887
hmdb:HMDB03572
keggC:M_C01850
seedM:M_cpd01273
secondary/obsolete/fantasy identifier