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3-O-feruloyl-D-quinic acid

PropertiesImage
MNX_IDMNXM117581 Image of MNXM117581
referencechebi:86388
formulaC17H20O9
global charge0
mol weight368.338
InChIKeyRAGZUCNPTLULOL-KJJWLSQTSA-N
InChIInChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O
MNX internals
InChI (mnx)InChI=1/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1 Image of MNXM117581
SMILES (mnx)[CH3:1][O:25][C:12]1=[C:10]([OH:18])[CH:4]=[CH:2][C:9](/[CH:3]=[CH:5]/[C:14](=[O:20])[O:26][C@@H:13]2[CH2:8][C@@:17]([C:16](=[O:22])[OH:23])([OH:24])[CH2:7][C@@H:11]([OH:19])[C@H:15]2[OH:21])=[CH:6]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:86388
chebi:86388
RAGZUCNPTLULOL-KJJWLSQTSA-N 		3-O-feruloyl-D-quinic acid
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
hmdb:HMDB0030669
RAGZUCNPTLULOL-KJJWLSQTSA-N 		3-Feruloylquinic acid
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
3-FQA
3-Feruloylquinate
3-Ferulylquinic acid
3-O-(e)-Feruloylquinic acid
3-O-Feruloylquinate
3-O-Feruloylquinic acid
Feruloylquinic acid
O-Feruloylquinate
O-Feruloylquinic acid
trans-3-O-Feruloyl quinic acid
trans-3-O-Feruloylquinic acid

kegg.compound:C02572
keggC:C02572
RAGZUCNPTLULOL-KJJWLSQTSA-N 		5-O-Feruloylquinic acid
3-O-Feruloylquinic acid
O-Feruloylquinate

vmhM:oferlqnt
vmhmetabolite:oferlqnt
RAGZUCNPTLULOL-KJJWLSQTSA-N 		O-Feruloylquinate
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

hmdb:HMDB30669
keggC:M_C02572
vmhM:M_oferlqnt 		secondary/obsolete/fantasy identifier