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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:14 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037093

Secondary Accession Numbers

HMDB37093

Metabolite Identification

Common Name

Methyl 3,4-dicaffeoylquinate

Description

Methyl 3,4-dicaffeoylquinate 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. Methyl 3,4-dicaffeoylquinate has been detected, but not quantified in, citrus. This could make methyl 3,4-dicaffeoylquinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 3,4-dicaffeoylquinate.

Structure

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

  Mrv0541 05061309342D          

 39 41  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -5.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
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 23  9  1  0  0  0  0
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 25 22  1  0  0  0  0
 27 13  1  0  0  0  0
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 32 23  2  0  0  0  0
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 35 27  1  0  0  0  0
 36  1  1  0  0  0  0
 36 21  1  0  0  0  0
 37  2  1  0  0  0  0
 37 26  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0037093
     RDKit          3D
Methyl 3,4-dicaffeoylquinate
 67 69  0  0  0  0  0  0  0  0999 V2000
   -5.2090    3.7764   -4.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4639   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.8409   -3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.5050   -4.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    2.5472   -2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.9953   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    3.2028   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    3.0024   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    3.6411   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.5456   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8973   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.4506   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.7193   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.2114   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.7053   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.7302   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -0.5777   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3755   -0.9958    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3979   -1.0224    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4317   -1.1251    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.3043    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.5201    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -3.1889    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.7304    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.5274    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.1437    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -1.9647    4.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.6090    5.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -3.1923    4.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -4.0436    4.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.5613    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0544   -2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    4.4347   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    2.8977   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    4.4469   -5.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1256    3.4218   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2271   -1.1871   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -0.3514   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5437   -1.3295    4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8184   -0.1877    4.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -2.2235    6.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -4.9602    4.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -4.5245    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.5949   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.7252   -3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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 12 13  2  0
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 37 64  1  0
 38 65  1  0
 39 66  1  0
 39 67  1  0
M  END

  Mrv0541 05061309342D          

 39 41  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
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 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 26  2  0  0  0  0
 35 27  1  0  0  0  0
 36  1  1  0  0  0  0
 36 21  1  0  0  0  0
 37  2  1  0  0  0  0
 37 26  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037093

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6-

> <INCHI_KEY>
RTLCSWCXZWROFK-OZDSWYPASA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.504

> <EXACT_MASS>
544.15807636

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.62750187777022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.450018428666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.950856825029973

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122152272650792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2468836164082333

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
136.01559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037093
     RDKit          3D
Methyl 3,4-dicaffeoylquinate
 67 69  0  0  0  0  0  0  0  0999 V2000
   -5.2090    3.7764   -4.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4639   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.8409   -3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.5050   -4.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    2.5472   -2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.9953   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    3.2028   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    3.0024   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    3.6411   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.5456   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8973   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.4506   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.7193   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.2114   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.7053   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.7302   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -0.5777   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -0.7016    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -0.9958    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075   -1.1211    3.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -1.1563    1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.4469    2.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.6454    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -1.0224    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    0.8248   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.5207   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.1251    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.3043    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.5201    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -3.1889    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.7304    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.5274    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.1437    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -1.9647    4.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.6090    5.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -3.1923    4.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -4.0436    4.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.5613    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0544   -2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    4.4347   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    2.8977   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    4.4469   -5.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.8790   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    4.2946   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.7298   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    3.4218   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    4.1215   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.6016   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.2867   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.1871   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -0.3514   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -0.5839    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -1.3295    4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.7356    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -1.8468    4.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.4969    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.2485    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.2947   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -3.0638   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -4.2965    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.8415    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.1877    4.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -2.2235    6.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -4.9602    4.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -4.5245    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.5949   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.7252   -3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39  5  1  0
 24 16  1  0
 38 31  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 39 67  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      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.092 -10.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.185  -8.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.646  -8.182   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.462  -6.984   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.908  -9.596   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   37                                                            
CONECT    3    7   15                                                       
CONECT    4    8   16                                                       
CONECT    5    9   15                                                       
CONECT    6   10   16                                                       
CONECT    7    3   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   23                                                       
CONECT   10    6   24                                                       
CONECT   11   15   19                                                       
CONECT   12   16   21                                                       
CONECT   13   20   27                                                       
CONECT   14   22   27                                                       
CONECT   15    3    5   11                                                  
CONECT   16    4    6   12                                                  
CONECT   17    7   19   28                                                  
CONECT   18    8   21   29                                                  
CONECT   19   11   17   30                                                  
CONECT   20   13   25   31                                                  
CONECT   21   12   18   36                                                  
CONECT   22   14   25   38                                                  
CONECT   23    9   32   38                                                  
CONECT   24   10   33   39                                                  
CONECT   25   20   22   39                                                  
CONECT   26   27   34   37                                                  
CONECT   27   13   14   26   35                                             
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36    1   21                                                       
CONECT   37    2   26                                                       
CONECT   38   22   23                                                       
CONECT   39   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0037093
HETATM    1  C1  UNL     1      -5.209   3.776  -4.477  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.223   3.464  -3.516  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.033   2.841  -3.772  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.766   2.505  -4.951  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.049   2.547  -2.713  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.514   2.995  -1.466  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.710   3.203  -2.951  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.110   3.002  -1.717  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.554   3.641  -0.652  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.265   1.546  -1.313  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.261   0.897  -2.039  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.488   0.451  -1.445  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.534   0.719  -0.241  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.447  -0.211  -2.277  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.560  -0.705  -1.878  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.078  -0.730  -0.555  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.475  -0.578  -0.366  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.100  -0.702   0.832  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.376  -0.996   1.978  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.008  -1.121   3.201  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.016  -1.156   1.852  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.309  -1.447   2.993  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.930  -1.645   3.081  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.398  -1.022   0.592  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.059   0.825  -1.297  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.886  -0.521  -0.997  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.432  -1.125   0.190  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.038  -0.304   0.858  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.206  -2.520   0.414  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.573  -3.189   1.438  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.264  -2.730   2.601  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.142  -1.527   3.221  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.967  -1.144   4.294  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.949  -1.965   4.786  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.775  -1.609   5.841  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.089  -3.192   4.175  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.094  -4.044   4.676  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.289  -3.561   3.135  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.844   1.054  -2.571  1.00  0.00           C  
HETATM   40  H1  UNL     1      -5.953   4.435  -3.938  1.00  0.00           H  
HETATM   41  H2  UNL     1      -5.743   2.898  -4.867  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.814   4.447  -5.283  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.947   3.879  -1.530  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.853   4.295  -3.075  1.00  0.00           H  
HETATM   45  H6  UNL     1      -0.262   2.730  -3.845  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.126   3.422  -1.846  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.105   4.121  -0.073  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.606   1.602  -0.237  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.169  -0.287  -3.374  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.227  -1.187  -2.668  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.037  -0.351  -1.252  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.169  -0.584   0.979  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.544  -1.329   4.058  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.338  -0.736   2.767  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.596  -1.847   4.132  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.643  -2.497   2.437  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.346  -1.248   0.588  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.658   1.295  -0.492  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.643  -3.064  -0.415  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.308  -4.296   1.408  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.338  -0.841   2.966  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.818  -0.188   4.731  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.494  -2.224   6.192  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.230  -4.960   4.250  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.402  -4.524   2.661  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.829   0.595  -2.448  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.304   0.725  -3.473  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   39
CONECT    6   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   25   48
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   49
CONECT   15   16   50
CONECT   16   17   17   24
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   21
CONECT   20   53
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   54   55   56
CONECT   24   57
CONECT   25   26   39   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   59
CONECT   30   31   60
CONECT   31   32   32   38
CONECT   32   33   61
CONECT   33   34   34   62
CONECT   34   35   36
CONECT   35   63
CONECT   36   37   38   38
CONECT   37   64
CONECT   38   65
CONECT   39   66   67
END

HMDB0037093
     RDKit          3D
Methyl 3,4-dicaffeoylquinate
 67 69  0  0  0  0  0  0  0  0999 V2000
   -5.2090    3.7764   -4.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4639   -3.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.8409   -3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.5050   -4.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    2.5472   -2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.9953   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    3.2028   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    3.0024   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    3.6411   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.5456   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8973   -2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.4506   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.7193   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -0.2114   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.7053   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.7302   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -0.5777   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -0.7016    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -0.9958    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075   -1.1211    3.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -1.1563    1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.4469    2.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.6454    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -1.0224    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    0.8248   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.5207   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.1251    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.3043    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.5201    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -3.1889    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.7304    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.5274    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.1437    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -1.9647    4.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.6090    5.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -3.1923    4.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -4.0436    4.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.5613    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0544   -2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    4.4347   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    2.8977   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    4.4469   -5.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.8790   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    4.2946   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.7298   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    3.4218   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    4.1215   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.6016   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.2867   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.1871   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -0.3514   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693   -0.5839    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -1.3295    4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.7356    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -1.8468    4.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.4969    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.2485    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.2947   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -3.0638   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -4.2965    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.8415    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.1877    4.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -2.2235    6.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -4.9602    4.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -4.5245    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.5949   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.7252   -3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39  5  1  0
 24 16  1  0
 38 31  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3,4-dicaffeoylquinic acid	Generator
Methyl 3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₂₇H₂₈O₁₂

Average Molecular Weight

544.504

Monoisotopic Molecular Weight

544.15807636

IUPAC Name

methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

Traditional Name

methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

CAS Registry Number

345642-66-2

SMILES

COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6-

InChI Key

RTLCSWCXZWROFK-OZDSWYPASA-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
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Catechol
Methoxybenzene
Phenol ether
Phenoxy compound
Styrene
Alkyl aryl ether
Cyclohexanol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carbonyl group
Hydrocarbon derivative
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: HMDB0037093)
Cytoplasm (HMDB: HMDB0037093)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037093)

Source

Exogenous

Exogenous (HMDB: HMDB0037093)

Food

Food (HMDB: HMDB0037093)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037093)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037093)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.02 m³·mol⁻¹	ChemAxon
Polarizability	52.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.815	30932474
DeepCCS	[M-H]-	222.919	30932474
DeepCCS	[M-2H]-	256.161	30932474
DeepCCS	[M+Na]+	230.593	30932474
AllCCS	[M+H]+	225.2	32859911
AllCCS	[M+H-H2O]+	223.7	32859911
AllCCS	[M+NH4]+	226.6	32859911
AllCCS	[M+Na]+	227.0	32859911
AllCCS	[M-H]-	218.7	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	221.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3,4-dicaffeoylquinate	COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	7544.3	Standard polar	33892256
Methyl 3,4-dicaffeoylquinate	COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	4429.2	Standard non polar	33892256
Methyl 3,4-dicaffeoylquinate	COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	4736.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3,4-dicaffeoylquinate,1TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	4781.5	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TMS,isomer #2	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4774.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TMS,isomer #3	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	4816.9	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TMS,isomer #4	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4701.5	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TMS,isomer #5	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4695.0	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4629.9	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #10	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4573.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #2	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	4690.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #3	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4550.5	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #4	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4568.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #5	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4538.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #6	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4553.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #7	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4669.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #8	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4574.1	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TMS,isomer #9	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4585.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4436.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #10	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4512.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #2	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4451.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #3	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4544.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #4	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4495.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #5	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4513.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #6	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4502.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #7	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4459.6	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #8	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4465.6	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TMS,isomer #9	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4474.5	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,4TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C)C1	4394.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,4TMS,isomer #2	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4382.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,4TMS,isomer #3	COC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4391.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,4TMS,isomer #4	COC(=O)C1(O[Si](C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4460.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,4TMS,isomer #5	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(O[Si](C)(C)C)C1	4408.2	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	5016.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TBDMS,isomer #2	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5025.1	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TBDMS,isomer #3	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	5052.9	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TBDMS,isomer #4	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4977.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,1TBDMS,isomer #5	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	4971.9	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5097.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #10	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(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)C1	5049.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #2	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	5148.1	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #3	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5060.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #4	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5069.1	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #5	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5057.6	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #6	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5065.1	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #7	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5128.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #8	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5071.9	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,2TBDMS,isomer #9	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5072.7	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5172.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #10	COC(=O)C1(O)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(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)C1	5168.5	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #2	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5171.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #3	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5200.3	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #4	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5194.4	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #5	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5188.6	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #6	COC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(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)C1	5158.8	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #7	COC(=O)C1(O)CC(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)C(OC(=O)/C=C\C2=CC=C(O)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5129.2	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #8	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5170.2	Semi standard non polar	33892256
Methyl 3,4-dicaffeoylquinate,3TBDMS,isomer #9	COC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(O[Si](C)(C)C(C)(C)C)C1	5165.0	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 - Methyl 3,4-dicaffeoylquinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1923110000-1257da5a6edefc4acbd7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (2 TMS) - 70eV, Positive	splash10-024i-2900013000-d2fbf83c55736a22cc47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS ("Methyl 3,4-dicaffeoylquinate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dicaffeoylquinate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-14	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 - Methyl 3,4-dicaffeoylquinate 10V, Positive-QTOF	splash10-01ta-0905160000-544dd39ca6b1d9d7d1aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 20V, Positive-QTOF	splash10-02di-0903010000-c0a69444c9e701c0bd46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 40V, Positive-QTOF	splash10-0adr-0923000000-2f9a0f9f4b1e6d155d8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 10V, Negative-QTOF	splash10-002f-0707090000-0d3397bd3df257df8fbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 20V, Negative-QTOF	splash10-004l-0903010000-860b18bacbb64ccef38b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 40V, Negative-QTOF	splash10-004l-0912000000-f1dafdf0a1a34df9a2f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 10V, Positive-QTOF	splash10-01ta-0601390000-326b7c47a1a1e9dcab0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 20V, Positive-QTOF	splash10-03dj-0900010000-8b5ad3c024eb16944621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 40V, Positive-QTOF	splash10-01p2-0900100000-0342d3e8ef578faf47dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 10V, Negative-QTOF	splash10-08fv-0304290000-f359cc4ad62fdd99e688	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 20V, Negative-QTOF	splash10-00m1-0907320000-04f32521371ee23da8da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dicaffeoylquinate 40V, Negative-QTOF	splash10-001i-1900110000-3533794f79be8182269b	2021-09-22	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

FDB016083

KNApSAcK ID

Not Available

Chemspider ID

35014369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752148

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Methyl 3,4-dicaffeoylquinate (HMDB0037093)

MOL for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

3D MOL for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

3D SDF for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

3D-SDF for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

PDB for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

3D PDB for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

SMILES for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

INCHI for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

Structure for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

3D Structure for HMDB0037093 (Methyl 3,4-dicaffeoylquinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra