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3-Caffeoyl-1,5-quinolactone

PropertiesImage
MNX_IDMNXM117388 Image of MNXM117388
referencechebi:175265
formulaC16H16O8
global charge0
mol weight336.296
InChIKeyFXXATDNXMJKMSF-JUHZACGLSA-N
InChIInChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1
SMILESO=C(/C=C/C1=CC(O)=C(O)C=C1)O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1 Image of MNXM117388
SMILES (mnx)[CH:1]1=[CH:3][C:9]([OH:17])=[C:10]([OH:18])[CH:5]=[C:8]1/[CH:2]=[CH:4]/[C:13](=[O:19])[O:23][C@@H:11]1[CH2:6][C@:16]2([OH:22])[CH2:7][C@H:12]([C@@H:14]1[OH:20])[O:24][C:15]2=[O:21]
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
IdentifierDescription

CHEBI:175265
chebi:175265
FXXATDNXMJKMSF-JUHZACGLSA-N 		3-Caffeoyl-1,5-quinolactone
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
hmdb:HMDB0029287
FXXATDNXMJKMSF-JUHZACGLSA-N 		3-Caffeoyl-1,5-quinolactone
(1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3-Caffeoyl-1,5-quinide
3-Caffeoylquinic acid lactone
3-Caffeoylquinic-1,5-lactone

hmdb:HMDB29287 		secondary/obsolete/fantasy identifier