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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:05 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029383

Secondary Accession Numbers

HMDB29383

Metabolite Identification

Common Name

Chlorogenoquinone

Description

Chlorogenoquinone 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. Chlorogenoquinone has been detected, but not quantified in, several different foods, such as blackcurrants (Ribes nigrum), carrots (Daucus carota ssp. sativus), pears (Pyrus communis), and wild carrots (Daucus carota). This could make chlorogenoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chlorogenoquinone.

Structure

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

HMDB0029383
     RDKit          3D
Chlorogenoquinone
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.4155   -0.5800    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.1319   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    0.9976   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.2609   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.7841   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    1.2795   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    0.9146   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4045   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -0.0265   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -0.3595   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -0.5405    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.1367   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.0666   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.7685    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.0557    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.6677    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4776   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    1.4659    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    0.9420    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    2.8484    1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.4472    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.3526   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -2.4331   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.7952   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9069    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    1.5431   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.0185   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    1.9870   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -1.2409    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.6164    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.2826    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.8838    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.5459    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    1.5456   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    3.5310    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.0377    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.0314    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.7898   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -3.0471   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -2.1327   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.7350    0.2006 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

  Mrv0541 02241207452D          

 25 26  0  0  0  0            999 V2000
    1.7860   -1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -3.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    3.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    2.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    3.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029383

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9/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/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-

> <INCHI_KEY>
ITENTBHADJNDDH-RQOWECAXSA-N

> <FORMULA>
C16H16O9

> <MOLECULAR_WEIGHT>
352.2928

> <EXACT_MASS>
352.07943211

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.455669589983636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.6589128016666669

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.037227648751315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.419451237148149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
158.43

> <JCHEM_REFRACTIVITY>
83.63469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029383
     RDKit          3D
Chlorogenoquinone
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.4155   -0.5800    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.1319   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    0.9976   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.2609   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.7841   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    1.2795   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    0.9146   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4045   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -0.0265   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -0.3595   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -0.5405    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.1367   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.0666   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.7685    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.0557    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.6677    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4776   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    1.4659    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    0.9420    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    2.8484    1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.4472    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.3526   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -2.4331   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.7952   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9069    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    1.5431   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.0185   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    1.9870   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -1.2409    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.6164    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.2826    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.8838    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.5459    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    1.5456   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    3.5310    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.0377    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.0314    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.7898   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -3.0471   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -2.1327   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.7350    0.2006 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.334  -2.468   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -0.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.002  -0.158   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.667  -0.928   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.002   1.382   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.667   2.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   3.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.665   4.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.999   3.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.999   2.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.665   1.382   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.665  -0.158   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.999  -5.547   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.665  -4.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.665  -3.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667  -2.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002  -3.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.002  -4.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.667  -5.547   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.667  -7.087   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.323   5.640   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.334   1.382   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.172   5.373   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.655   5.640   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.129   7.087   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    1   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    8                                                            
CONECT   22   10                                                            
CONECT   23   24                                                            
CONECT   24    8   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029383
HETATM    1  O1  UNL     1       1.416  -0.580   0.374  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.892   0.132  -0.441  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.327   0.998  -1.454  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.527   1.261  -1.783  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.750   0.784  -1.254  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.862   1.280  -1.851  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.182   0.915  -1.454  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.192   1.405  -2.042  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.401  -0.027  -0.366  1.00  0.00           C  
HETATM   10  O3  UNL     1       7.569  -0.359  -0.003  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.204  -0.541   0.254  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.979  -0.137  -0.191  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.537   0.067  -0.337  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.117  -0.768   0.643  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.925   0.056   1.615  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.129   0.668   0.936  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.663   1.478  -0.091  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.898   1.466   1.907  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.417   0.942   2.922  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.077   2.848   1.727  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.990  -0.447   0.443  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.277  -1.353  -0.511  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.130  -2.433  -0.778  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.937  -1.795  -0.079  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.063  -2.907   0.754  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.504   1.543  -2.071  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.584   2.018  -2.663  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.750   1.987  -2.670  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.315  -1.241   1.064  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.228  -0.616   0.381  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.340  -1.283   1.224  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.288   0.884   1.987  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.260  -0.546   2.480  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.266   1.546  -0.854  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.693   3.531   2.370  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.314  -1.038   1.338  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.912  -0.031   0.008  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.167  -0.790  -1.475  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.737  -3.047  -1.465  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.331  -2.133  -0.965  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.211  -3.735   0.201  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    9
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   30
CONECT   13   14
CONECT   14   15   24   31
CONECT   15   16   32   33
CONECT   16   17   18   21
CONECT   17   34
CONECT   18   19   19   20
CONECT   20   35
CONECT   21   22   36   37
CONECT   22   23   24   38
CONECT   23   39
CONECT   24   25   40
CONECT   25   41
END

HMDB0029383
     RDKit          3D
Chlorogenoquinone
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.4155   -0.5800    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.1319   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    0.9976   -1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.2609   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.7841   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    1.2795   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    0.9146   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4045   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -0.0265   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -0.3595   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -0.5405    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.1367   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.0666   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.7685    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.0557    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.6677    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4776   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    1.4659    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    0.9420    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    2.8484    1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.4472    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -1.3526   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -2.4331   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.7952   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9069    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    1.5431   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.0185   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    1.9870   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -1.2409    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.6164    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.2826    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.8838    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.5459    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    1.5456   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    3.5310    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.0377    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.0314    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.7898   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -3.0471   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -2.1327   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.7350    0.2006 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₁₆H₁₆O₉

Average Molecular Weight

352.2928

Monoisotopic Molecular Weight

352.07943211

IUPAC Name

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

Traditional Name

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

CAS Registry Number

24321-18-4

SMILES

OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C16H16O9/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/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-

InChI Key

ITENTBHADJNDDH-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
O-benzoquinone
Quinone
Cyclohexanol
Fatty acid ester
Alpha-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029383)
Cytoplasm (HMDB: HMDB0029383)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029383)

Source

Endogenous

Endogenous (HMDB: HMDB0029383)

Plant

Plant (HMDB: HMDB0029383)

Exogenous

Food

Food (HMDB: HMDB0029383)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Fruit

Berry

Blackcurrant (FooDB: FOOD00155)

Pome

Pear (FooDB: FOOD00152)

Exogenous (HMDB: HMDB0029383)

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	Not Available	Not Available
Water Solubility	226300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.19 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.66	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.63 m³·mol⁻¹	ChemAxon
Polarizability	32.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	180.155	30932474
DeepCCS	[M-H]-	177.752	30932474
DeepCCS	[M-2H]-	212.089	30932474
DeepCCS	[M+Na]+	188.128	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	176.9	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorogenoquinone	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O	4863.2	Standard polar	33892256
Chlorogenoquinone	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O	2657.2	Standard non polar	33892256
Chlorogenoquinone	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O	3396.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorogenoquinone,1TMS,isomer #1	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O	3268.1	Semi standard non polar	33892256
Chlorogenoquinone,1TMS,isomer #2	C[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3340.0	Semi standard non polar	33892256
Chlorogenoquinone,1TMS,isomer #3	C[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC(=O)C(=O)C=C1	3260.4	Semi standard non polar	33892256
Chlorogenoquinone,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3250.5	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #1	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O	3300.3	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O)C(O[Si](C)(C)C)C1	3167.3	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #3	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O[Si](C)(C)C	3270.8	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3243.0	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #5	C[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC(=O)C(=O)C=C1	3294.8	Semi standard non polar	33892256
Chlorogenoquinone,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3173.6	Semi standard non polar	33892256
Chlorogenoquinone,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O)C(O[Si](C)(C)C)C1	3161.5	Semi standard non polar	33892256
Chlorogenoquinone,3TMS,isomer #2	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O[Si](C)(C)C	3263.1	Semi standard non polar	33892256
Chlorogenoquinone,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3145.8	Semi standard non polar	33892256
Chlorogenoquinone,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3165.1	Semi standard non polar	33892256
Chlorogenoquinone,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3110.1	Semi standard non polar	33892256
Chlorogenoquinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O	3552.8	Semi standard non polar	33892256
Chlorogenoquinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3579.3	Semi standard non polar	33892256
Chlorogenoquinone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC(=O)C(=O)C=C1	3540.6	Semi standard non polar	33892256
Chlorogenoquinone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3534.3	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O	3819.0	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3741.3	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O[Si](C)(C)C(C)(C)C	3812.8	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3759.7	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC(=O)C(=O)C=C1	3805.9	Semi standard non polar	33892256
Chlorogenoquinone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3739.0	Semi standard non polar	33892256
Chlorogenoquinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3967.8	Semi standard non polar	33892256
Chlorogenoquinone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1O[Si](C)(C)C(C)(C)C	4043.8	Semi standard non polar	33892256
Chlorogenoquinone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3970.3	Semi standard non polar	33892256
Chlorogenoquinone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	3952.7	Semi standard non polar	33892256
Chlorogenoquinone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4190.1	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 - Chlorogenoquinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-9424000000-e7807d9daf73dda8060d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorogenoquinone GC-MS (4 TMS) - 70eV, Positive	splash10-03k9-1911162000-1744f519256e30057487	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorogenoquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorogenoquinone 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 - Chlorogenoquinone 10V, Negative-QTOF	splash10-0pb9-0519000000-b5470f4d646815d94d46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 20V, Negative-QTOF	splash10-0a6s-1923000000-af07b7c4180d580c0ee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 40V, Negative-QTOF	splash10-052b-0900000000-c52dfd10c684f9941a9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 10V, Negative-QTOF	splash10-0udl-0809000000-50d30a17eb13462e985e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 20V, Negative-QTOF	splash10-0fl3-0913000000-533c4a0cdeade206dd03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 40V, Negative-QTOF	splash10-001i-2900000000-5135d9cc9205f934ecd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 10V, Positive-QTOF	splash10-0m0i-0719000000-5ff18c51dc6224209134	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 20V, Positive-QTOF	splash10-03g0-0913000000-afc9014cc1fff13f35a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 40V, Positive-QTOF	splash10-004i-2910000000-cd3015b533c7643abb48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 10V, Positive-QTOF	splash10-0k9i-0219000000-42ca1c14dd6f4860b00d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 20V, Positive-QTOF	splash10-01u9-0913000000-d1557637701eabef8f44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorogenoquinone 40V, Positive-QTOF	splash10-003r-2910000000-78841a9181186db74d92	2021-09-22	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

FDB000460

KNApSAcK ID

Not Available

Chemspider ID

35032860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750865

PDB ID

Not Available

ChEBI ID

168246

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808901

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 Chlorogenoquinone (HMDB0029383)

MOL for HMDB0029383 (Chlorogenoquinone)

3D MOL for HMDB0029383 (Chlorogenoquinone)

3D SDF for HMDB0029383 (Chlorogenoquinone)

3D-SDF for HMDB0029383 (Chlorogenoquinone)

PDB for HMDB0029383 (Chlorogenoquinone)

3D PDB for HMDB0029383 (Chlorogenoquinone)

SMILES for HMDB0029383 (Chlorogenoquinone)

INCHI for HMDB0029383 (Chlorogenoquinone)

Structure for HMDB0029383 (Chlorogenoquinone)

3D Structure for HMDB0029383 (Chlorogenoquinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra