ChEBI
  Marvin  10061010522D          

 26 27  0  0  1  0            999 V2000
   15.7968  -17.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7968  -17.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5091  -18.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5053  -16.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2251  -17.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9211  -18.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3757  -17.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2251  -17.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1007  -16.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211  -16.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9299  -18.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6606  -18.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3757  -17.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8846  -16.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123  -15.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9542  -17.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443  -18.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413  -19.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5378  -17.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5198  -19.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8163  -18.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8011  -19.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112  -20.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844  -19.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0819  -18.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0884  -18.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5  8  1  0  0  0  0
 21 22  1  0  0  0  0
  3 25  1  1  0  0  0
  7 26  1  0  0  0  0
M  END
> <ID>
CHEBI:16384

> <NAME>
trans-5-O-caffeoyl-D-quinic acid

> <DEFINITION>
A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10717; CHEBI:12867; CHEBI:27064; CHEBI:31333

> <SYNONYM>
trans-Neochlorogenic acid; trans-5-O-Caffeoyl-D-quinate; Neochlorogenic acid; Neochlorogenate; Caffeoyl quinic acid; (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

> <IUPAC_NAME>
1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

> <FORMULA>
C16H18O9

> <MASS>
354.30870

> <MONOISOTOPIC_MASS>
354.09508

> <CHARGE>
0

> <SMILES>
[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <INCHI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1

> <INCHIKEY>
CWVRJTMFETXNAD-NXLLHMKUSA-N

> <CAS_REGISTRY_NUMBER>
202650-88-2

> <REAXYS_REGISTRY_NUMBER>
3039251

> <KEGG_COMPOUND_ACCESSION>
C17147

> <PUBMED_CITATION>
19022950; 24079179; 24619353; 24842397

$$$$