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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:11 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030652

Secondary Accession Numbers

HMDB30652

Metabolite Identification

Common Name

1-O-Caffeoylquinic acid

Description

1-O-Caffeoylquinic acid, also known as 1-O-caffeoylquinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 1-O-Caffeoylquinic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030652
     RDKit          3D
1-O-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.7883   -0.2478    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.2673   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -2.2831   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.2775   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.2427   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.7317    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -0.9458    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.4214    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.2592    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.9314   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    2.3180   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.0982   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3774   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.3775    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -0.2413    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.5974    2.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0983    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.8424   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0981    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   -0.3672   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    1.5146    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    1.9579   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.6629   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.0436   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.9546   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.1813   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -3.1911   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -2.8047    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.3668    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.9090    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    2.9342   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.5630   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -1.8198    2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8565    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.8948   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    0.0590    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -1.3368    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.2197    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    2.1522    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.3318   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    3.3579   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.7794   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.5885    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 12  5  1  0
 25 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

  Mrv0541 05061305252D          

 25 26  0  0  0  0            999 V2000
    1.0020    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    6.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    5.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 13  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030652

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O

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

> <INCHI_KEY>
GWTUHAXUUFROTF-RQOWECAXSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.363920650022415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20857135357317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2096099169934798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231845276968288

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030652
     RDKit          3D
1-O-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.7883   -0.2478    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.2673   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -2.2831   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.2775   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.2427   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.7317    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -0.9458    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.4214    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.2592    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.9314   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    2.3180   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.0982   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3774   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.3775    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -0.2413    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.5974    2.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0983    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.8424   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0981    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   -0.3672   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    1.5146    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    1.9579   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.6629   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.0436   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.9546   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.1813   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -3.1911   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -2.8047    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.3668    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.9090    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    2.9342   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.5630   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -1.8198    2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8565    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.8948   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    0.0590    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -1.3368    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.2197    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    2.1522    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.3318   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    3.3579   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.7794   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.5885    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 12  5  1  0
 25 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.870   7.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.537   5.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.870   9.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.797   4.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.797   7.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.280   1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.925   2.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.537   6.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.537   9.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.797   9.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.557   0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.202   1.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.131   5.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.018   0.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.741   3.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.464   2.841   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.537  11.311   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.131   9.771   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.373  -1.130   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.337   1.374   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.131   6.691   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.295  -1.238   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.125   3.027   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.633   5.239   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.464   4.381   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   13                                                       
CONECT    5    8   10                                                       
CONECT    6   11   16                                                       
CONECT    7   12   16                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3   10   17                                                  
CONECT   10    5    9   18                                                  
CONECT   11    6   14   19                                                  
CONECT   12    7   14   20                                                  
CONECT   13    4   21   25                                                  
CONECT   14   11   12   22                                                  
CONECT   15   16   23   24                                                  
CONECT   16    6    7   15   25                                             
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0030652
HETATM    1  O1  UNL     1       0.788  -0.248   0.266  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.416  -1.267  -0.323  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.237  -2.283  -0.901  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.520  -2.278  -0.962  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.389  -1.243  -0.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.593  -1.732   0.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.625  -0.946   0.496  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.481   0.421   0.365  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.502   1.259   0.780  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.326   0.931  -0.177  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.148   2.318  -0.325  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.286   0.098  -0.601  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.995  -1.377  -0.397  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.831  -0.377   0.173  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.623  -0.241   1.617  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.215   0.597   2.331  1.00  0.00           O  
HETATM   17  O6  UNL     1      -0.711  -1.098   2.236  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.239  -0.842  -0.085  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.261   0.098   0.482  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.510  -0.367  -0.004  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.015   1.515   0.080  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.165   1.958  -0.618  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.870   1.663  -0.893  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.574   3.044  -0.947  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.635   0.955  -0.476  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.679  -3.181  -1.347  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.003  -3.191  -1.452  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.740  -2.805   0.194  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.536  -1.367   0.923  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.348   0.909   1.176  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.887   2.934  -0.025  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.428   0.563  -1.098  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.024  -1.820   2.890  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.340  -1.857   0.355  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.431  -0.895  -1.179  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.333   0.059   1.604  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.567  -1.337   0.067  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.938   2.220   0.944  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.904   2.152   0.006  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.237   1.332  -1.891  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.498   3.358  -1.876  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.011   0.779  -1.401  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.005   1.589   0.181  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   18   25
CONECT   15   16   16   17
CONECT   17   33
CONECT   18   19   34   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   23   38
CONECT   22   39
CONECT   23   24   25   40
CONECT   24   41
CONECT   25   42   43
END

HMDB0030652
     RDKit          3D
1-O-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.7883   -0.2478    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.2673   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -2.2831   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.2775   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.2427   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.7317    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -0.9458    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.4214    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.2592    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.9314   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    2.3180   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.0982   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3774   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.3775    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -0.2413    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.5974    2.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0983    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.8424   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0981    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   -0.3672   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    1.5146    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    1.9579   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.6629   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.0436   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.9546   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.1813   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -3.1911   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -2.8047    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.3668    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.9090    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    2.9342   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.5630   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -1.8198    2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.8565    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.8948   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    0.0590    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669   -1.3368    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    2.2197    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    2.1522    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.3318   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    3.3579   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.7794   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.5885    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 12  5  1  0
 25 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-O-Caffeoylquinate	Generator
1-(3,4-Dihydroxycinnamoyl)quinic acid	HMDB
1-Caffeoylquinic acid	HMDB
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₁₆H₁₈O₉

Average Molecular Weight

354.3087

Monoisotopic Molecular Weight

354.095082174

IUPAC Name

1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

1241-87-8

SMILES

OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

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

InChI Key

GWTUHAXUUFROTF-RQOWECAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030652)
Cytoplasm (HMDB: HMDB0030652)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030652)

Source

Endogenous

Endogenous (HMDB: HMDB0030652)

Plant

Coffea (HMDB: HMDB0030652)

Exogenous

Food

Food (HMDB: HMDB0030652)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Exogenous (HMDB: HMDB0030652)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	636.19 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	232000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.587 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.38 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.23 m³·mol⁻¹	ChemAxon
Polarizability	33.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.497	30932474
DeepCCS	[M-H]-	177.112	30932474
DeepCCS	[M-2H]-	211.498	30932474
DeepCCS	[M+Na]+	187.663	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Caffeoylquinic acid	OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O	5480.8	Standard polar	33892256
1-O-Caffeoylquinic acid	OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O	3247.6	Standard non polar	33892256
1-O-Caffeoylquinic acid	OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O	3411.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Caffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O	3402.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC1O	3403.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)=CC=C1O	3450.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O	3457.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C1	3430.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)C=C1O	3313.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O[Si](C)(C)C	3442.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O)C(O)C1	3376.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)=CC=C1O	3318.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C)C1	3342.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C)C1O	3349.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O[Si](C)(C)C	3370.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)C=C1O	3308.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)=CC=C1O	3305.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O)C1	3333.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O)C1	3381.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C)C1	3161.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	3327.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O)C1	3158.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)C=C1O[Si](C)(C)C	3266.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O)C1	3177.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O)C1	3300.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)C=C1O	3198.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O	3221.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	3256.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C)C1	3170.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)=CC=C1O	3206.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)=CC=C1O	3228.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1	3230.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3247.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C)C1	3144.6	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3203.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O)C1	3168.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1	3100.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3106.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O	3165.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	3194.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	3204.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1	3118.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3126.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)=CC=C1O	3179.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1	3130.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3142.6	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3088.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	3187.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3106.6	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3141.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O	3679.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC1O	3675.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)=CC=C1O	3728.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O	3729.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C1	3720.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O	3846.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O[Si](C)(C)C(C)(C)C	3922.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O)C(O)C1	3896.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	3842.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3851.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C1O	3820.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O[Si](C)(C)C(C)(C)C	3829.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)C=C1O	3852.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)=CC=C1O	3848.5	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1	3828.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O)C1	3899.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3941.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3931.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1	3946.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)C=C1O[Si](C)(C)C(C)(C)C	3998.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1	3936.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O)C1	4038.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O	3983.2	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O	3975.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	3960.9	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3931.6	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	3966.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	3960.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3886.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3888.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4072.8	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4012.7	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1	4084.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4073.3	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4065.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O	4124.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	4107.4	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	4103.6	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4063.1	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4055.0	Semi standard non polar	33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	4110.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9702000000-ebc50f242cde52b1c612	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-7611039000-d35ccf21487d73faf0ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Positive-QTOF	splash10-0bti-0908000000-9866ebc23f957673d8b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Positive-QTOF	splash10-03g0-0902000000-96d0fc9dbc54b68dd5f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Positive-QTOF	splash10-004i-1900000000-07d9e80f514c6eff9378	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Negative-QTOF	splash10-0udi-0519000000-0b9567ec172f62ce13f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Negative-QTOF	splash10-00ba-0922000000-3a7418ef1feecced9de1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Negative-QTOF	splash10-01ot-0900000000-cc70fcb57c2fbd8aff34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Positive-QTOF	splash10-0a4i-0419000000-282520a2e6da743e58e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-27ba18368b15c225c4c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Positive-QTOF	splash10-002k-2900000000-c82499a88340eca01179	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Negative-QTOF	splash10-0udi-0409000000-6a7b4699fd6e6e9c57fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Negative-QTOF	splash10-000l-0933000000-93fe711f7608484f3b6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Negative-QTOF	splash10-0019-0900000000-2895bc88d1ce61ee0d12	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002560

KNApSAcK ID

C00055231

Chemspider ID

35013249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1417151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-O-Caffeoylquinic acid (HMDB0030652)

MOL for HMDB0030652 (1-O-Caffeoylquinic acid)

3D MOL for HMDB0030652 (1-O-Caffeoylquinic acid)

3D SDF for HMDB0030652 (1-O-Caffeoylquinic acid)

3D-SDF for HMDB0030652 (1-O-Caffeoylquinic acid)

PDB for HMDB0030652 (1-O-Caffeoylquinic acid)

3D PDB for HMDB0030652 (1-O-Caffeoylquinic acid)

SMILES for HMDB0030652 (1-O-Caffeoylquinic acid)

INCHI for HMDB0030652 (1-O-Caffeoylquinic acid)

Structure for HMDB0030652 (1-O-Caffeoylquinic acid)

3D Structure for HMDB0030652 (1-O-Caffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra