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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:36 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039960

Secondary Accession Numbers

HMDB39960

Metabolite Identification

Common Name

3-O-Caffeoyl-4-O-methylquinic acid

Description

3-O-Caffeoyl-4-O-methylquinic acid belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. 3-O-Caffeoyl-4-O-methylquinic acid has been detected, but not quantified in, green vegetables. This could make 3-O-caffeoyl-4-O-methylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-O-Caffeoyl-4-O-methylquinic acid.

Structure

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


  Mrv0541 05061311322D          

 26 27  0  0  0  0            999 V2000
    2.8579    0.8250    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
    4.2868   -2.4750    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
    5.0013   -2.8875    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -3.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
M  END

HMDB0039960
     RDKit          3D
3-O-Caffeoyl-4-O-methylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.9645   -0.2512   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.3894   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.2881    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -0.0618    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.1133    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    1.4570    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.9078    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.1355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.0565   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.7780    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.1237   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.0862    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    0.0006    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    0.4020    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.2848    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.8307    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9481    0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.1675   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    1.1163   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.8308   -3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.7029   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    1.4029   -2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0282    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -2.2907    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -2.4319    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -3.6575    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    0.2217    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -0.6010   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.4419   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.8512    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    2.2174    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.0171    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0691   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    2.0507    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.8547    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    0.7743    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.0962    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.9696   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.5243   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.8072   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.1175   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    2.8161   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4857   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.9728    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.1539    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -3.7775    0.3697 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv0541 05061311322D          

 26 27  0  0  0  0            999 V2000
    2.8579    0.8250    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
    4.2868   -2.4750    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
    5.0013   -2.8875    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -3.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039960

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3-

> <INCHI_KEY>
RAGZUCNPTLULOL-HYXAFXHYSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.3353

> <EXACT_MASS>
368.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2081711252149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86745359381943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3306011433051217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
87.717

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039960
     RDKit          3D
3-O-Caffeoyl-4-O-methylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.9645   -0.2512   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.3894   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.2881    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -0.0618    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.1133    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    1.4570    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.9078    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.1355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.0565   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.7780    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.1237   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.0862    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    0.0006    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    0.4020    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.2848    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.8307    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9481    0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.1675   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    1.1163   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.8308   -3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.7029   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    1.4029   -2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0282    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -2.2907    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -2.4319    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -3.6575    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    0.2217    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -0.6010   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.4419   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.8512    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    2.2174    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.0171    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0691   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    2.0507    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.8547    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    0.7743    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.0962    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.9696   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.5243   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.8072   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.1175   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    2.8161   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4857   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.9728    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.1539    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -3.7775    0.3697 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -5.390   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.543  -4.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.359  -3.368   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.266  -6.033   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.820  -5.926   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   14                                                       
CONECT    6    9   12                                                       
CONECT    7   11   17                                                       
CONECT    8   13   17                                                       
CONECT    9    2    3    6                                                  
CONECT   10    4   12   18                                                  
CONECT   11    7   15   19                                                  
CONECT   12    6   10   25                                                  
CONECT   13    8   15   26                                                  
CONECT   14    5   20   26                                                  
CONECT   15   11   13   21                                                  
CONECT   16   17   22   23                                                  
CONECT   17    7    8   16   24                                             
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    1   12                                                       
CONECT   26   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039960
HETATM    1  C1  UNL     1       6.965  -0.251  -0.454  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.238  -1.389  -0.060  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.911  -1.288   0.397  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.300  -0.062   0.466  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.969   0.113   0.916  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.513   1.457   1.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.338   1.908   0.818  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.231   1.136   0.329  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.168  -0.056  -0.008  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.041   1.778   0.179  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.172   1.124  -0.284  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.307   1.086   0.715  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.277   0.001   0.355  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.548   0.402   0.807  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.967  -1.285   1.042  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.756  -1.831   1.856  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.763  -1.948   0.803  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.340  -0.167  -1.136  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.076   1.116  -1.880  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.188   0.831  -3.250  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.725   1.703  -1.567  1.00  0.00           C  
HETATM   22  O8  UNL     1      -1.884   1.403  -2.648  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.329  -1.028   1.283  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.949  -2.291   1.214  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.240  -2.432   0.772  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.875  -3.657   0.692  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.388   0.222   0.448  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.822  -0.601  -1.070  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.368   0.442  -1.080  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.812   0.851   0.174  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.281   2.217   1.427  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.149   3.017   1.008  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.907   0.069  -0.501  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.854   2.051   0.737  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.910   0.855   1.747  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.406   0.774   1.717  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.155  -2.096   1.594  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.622  -0.970  -1.423  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.341  -0.524  -1.453  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.910   1.807  -1.644  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.868   0.118  -3.340  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.854   2.816  -1.493  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.506   0.486  -2.454  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.337  -0.973   1.721  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.374  -3.154   1.521  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.823  -3.777   0.370  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   33
CONECT   12   13   34   35
CONECT   13   14   15   18
CONECT   14   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   38   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   46
END

HMDB0039960
     RDKit          3D
3-O-Caffeoyl-4-O-methylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.9645   -0.2512   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.3894   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.2881    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -0.0618    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.1133    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    1.4570    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.9078    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.1355    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.0565   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.7780    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.1237   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.0862    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    0.0006    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    0.4020    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.2848    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.8307    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.9481    0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.1675   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    1.1163   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.8308   -3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.7029   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    1.4029   -2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0282    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -2.2907    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -2.4319    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -3.6575    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    0.2217    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -0.6010   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.4419   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    0.8512    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    2.2174    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.0171    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0691   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    2.0507    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.8547    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062    0.7743    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.0962    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.9696   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.5243   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.8072   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.1175   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    2.8161   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4857   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.9728    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.1539    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -3.7775    0.3697 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-O-Caffeoyl-4-O-methylquinate	Generator
1,3,4-Trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate	HMDB

Chemical Formula

C₁₇H₂₀O₉

Average Molecular Weight

368.3353

Monoisotopic Molecular Weight

368.110732238

IUPAC Name

1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

Traditional Name

1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3-

InChI Key

RAGZUCNPTLULOL-HYXAFXHYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoic acid
Aniline or substituted anilines
Benzoyl
Vinylogous amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Amine
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039960)
Cytoplasm (HMDB: HMDB0039960)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039960)

Source

Exogenous

Exogenous (HMDB: HMDB0039960)

Food

Food (HMDB: HMDB0039960)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039960)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039960)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 201 °C	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	3.04 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.12	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.72 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.61	30932474
DeepCCS	[M-H]-	185.252	30932474
DeepCCS	[M-2H]-	219.265	30932474
DeepCCS	[M+Na]+	194.708	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.5	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Caffeoyl-4-O-methylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1	5592.9	Standard polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1	3224.8	Standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid	COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1	3310.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Caffeoyl-4-O-methylquinic acid,1TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O[Si](C)(C)C	3364.5	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O	3371.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O	3303.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O	3302.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O)C2O)=CC=C1O	3283.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O[Si](C)(C)C	3308.1	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O)C2O[Si](C)(C)C)=CC=C1O	3170.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O)C2O)=CC=C1O[Si](C)(C)C	3221.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3256.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3265.5	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O)C2O)=CC=C1O	3208.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O	3254.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O	3265.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O)=CC=C1O	3165.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3267.1	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O)C2O)=CC=C1O[Si](C)(C)C	3158.6	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #10	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3110.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3210.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3215.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3134.7	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3134.5	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #6	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3199.1	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #7	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O)=CC=C1O	3116.6	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #8	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O)C2O[Si](C)(C)C)=CC=C1O	3124.2	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TMS,isomer #9	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3203.2	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3116.5	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3178.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3087.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3073.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,5TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3093.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3642.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O	3646.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3606.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3599.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,1TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O)=CC=C1O	3616.1	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3820.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3727.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3787.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3785.7	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3793.4	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O)=CC=C1O	3750.6	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3776.2	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3778.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3712.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,2TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3786.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3897.6	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3846.5	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3955.1	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3952.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3880.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3880.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3930.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3861.0	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3853.8	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3924.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4043.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TBDMS,isomer #2	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4027.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TBDMS,isomer #3	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4095.3	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TBDMS,isomer #4	COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4027.9	Semi standard non polar	33892256
3-O-Caffeoyl-4-O-methylquinic acid,4TBDMS,isomer #5	COC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4023.9	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 - 3-O-Caffeoyl-4-O-methylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kbf-9504000000-a91f4c828130afcdb543	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0006-3343069000-a723717d2d39ed20b0be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 10V, Positive-QTOF	splash10-00or-0809000000-a0b4fb39e484c9e4a447	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 20V, Positive-QTOF	splash10-004i-0902000000-5525ad317bd5829829f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 40V, Positive-QTOF	splash10-004j-0900000000-221021777b5b7d1f9789	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 10V, Negative-QTOF	splash10-01bc-0409000000-3b8c4a4ee437bcbf77a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 20V, Negative-QTOF	splash10-0597-1914000000-c155906736b9ca46cf18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 40V, Negative-QTOF	splash10-0005-0900000000-577d3a9635ca7d022279	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 10V, Negative-QTOF	splash10-0006-0901000000-a1e8a348fb07b8379a79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 20V, Negative-QTOF	splash10-006y-2900000000-49fc6379758c8f2fc963	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 40V, Negative-QTOF	splash10-00kg-2913000000-8d104a0380b55a358d62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 10V, Positive-QTOF	splash10-0gdi-0609000000-a03b0dab916a5e0662ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 20V, Positive-QTOF	splash10-03dj-0900000000-367325985a487a8eb3a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Caffeoyl-4-O-methylquinic acid 40V, Positive-QTOF	splash10-002k-1900000000-d25b851bc3f6f8346d9e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019623

KNApSAcK ID

Not Available

Chemspider ID

35014903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752769

PDB ID

Not Available

ChEBI ID

149782

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 3-O-Caffeoyl-4-O-methylquinic acid (HMDB0039960)

MOL for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

3D MOL for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

3D SDF for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

3D-SDF for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

PDB for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

3D PDB for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

SMILES for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

INCHI for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

Structure for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

3D Structure for HMDB0039960 (3-O-Caffeoyl-4-O-methylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra