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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:38:19 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030669

Secondary Accession Numbers

HMDB0240411
HMDB30669

Metabolite Identification

Common Name

3-Feruloylquinic acid

Description

3-Feruloylquinic acid (3-FQA) (CAS: 1899-29-2) 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. Coffee, especially green or raw coffee, is a major source of chlorogenic acids (CGA). CGAs have been associated with a range of health benefits including a reduction in the risk of cardiovascular disease, diabetes type 2, and Alzheimer's disease. Major CGAs in coffee include 3-, 4-, and 5-feruloylquinic acids (PMID: 19022950 ). 3-FQA has been detected in the plasma and urine of humans who have ingested coffee (PMID: 19460943 ). 3-FQA is also found in chicory, tomatoes (Lycopersicon esculentum), and sunflowers (Helianthus annuus).

Structure

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


  Mrv1652303062020402D          

 26 27  0  0  0  0            999 V2000
 9998.9175 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3473 9999.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.063610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9227 9998.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610001.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485310002.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200410002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210001.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4853 9998.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0572 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486710001.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.772210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.772210000.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4867 9999.7851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.201210000.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.201210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9999.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493610000.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9999.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4935 9998.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.922510000.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6370 9999.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  1  1  1  0  0  0
 13  7  1  0  0  0  0
 13 10  1  6  0  0  0
 15 12  1  6  0  0  0
 16 11  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  4 21  1  0  0  0  0
 24  5  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0030669
     RDKit          3D
3-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4957    1.1213   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.0562   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -0.9114   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8437   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -1.7936    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.7731    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.8576    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.9234    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -1.8680    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0172    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    0.0201    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0861   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    0.6376   -0.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3453    0.1681    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.3527   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.6898   -3.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397   -0.2768   -1.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    2.1058   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.4046    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5922    3.4437    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.2520    1.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7314    0.9975    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.8206    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -2.8763    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.9281    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -1.9747   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.7977   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.8555   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    1.6120   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -0.0291   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.5611    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.0592   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.8593    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -1.1389   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.3624   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    0.8747    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -0.2462   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.4676   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    2.6913   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    2.8167   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    3.5047    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5729    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.5012    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -3.5719    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -3.6761    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -1.2480   -0.6041 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  1
 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  1
 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  6
 20 41  1  0
 21 42  1  1
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1652303062020402D          

 26 27  0  0  0  0            999 V2000
 9998.9175 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3473 9999.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.063610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9227 9998.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610001.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485310002.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200410002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210001.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4853 9998.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0572 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486710001.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.772210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.772210000.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4867 9999.7851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.201210000.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.201210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9999.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493610000.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9999.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4935 9998.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.922510000.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6370 9999.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  1  1  1  0  0  0
 13  7  1  0  0  0  0
 13 10  1  6  0  0  0
 15 12  1  6  0  0  0
 16 11  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  4 21  1  0  0  0  0
 24  5  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030669

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O

> <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+/t11-,13-,15-,17+/m1/s1

> <INCHI_KEY>
RAGZUCNPTLULOL-KJJWLSQTSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.3353

> <EXACT_MASS>
368.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44169108310982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-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>
87.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030669
     RDKit          3D
3-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4957    1.1213   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.0562   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -0.9114   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8437   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -1.7936    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.7731    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.8576    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.9234    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -1.8680    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0172    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    0.0201    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0861   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    0.6376   -0.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3453    0.1681    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.3527   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.6898   -3.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397   -0.2768   -1.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    2.1058   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.4046    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5922    3.4437    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.2520    1.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7314    0.9975    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.8206    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -2.8763    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.9281    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -1.9747   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.7977   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.8555   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    1.6120   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -0.0291   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.5611    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.0592   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.8593    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -1.1389   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.3624   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    0.8747    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -0.2462   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.4676   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    2.6913   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    2.8167   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    3.5047    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5729    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.5012    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -3.5719    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -3.6761    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -1.2480   -0.6041 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  1
 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  1
 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  6
 20 41  1  0
 21 42  1  1
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0    8664.6468666.266   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8665.9818667.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.3158666.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.6528667.034   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8673.9898663.952   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.9818668.575   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8661.9738670.891   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8663.3078671.658   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8660.6388671.658   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8660.6388670.116   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8661.9738664.724   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8659.3078666.266   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.9758669.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.6418668.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8660.6418667.035   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.9758666.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.3098667.035   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.3098668.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8672.6558666.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.3218667.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.9878666.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8669.9878664.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8671.3218663.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8672.6558664.724   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8673.9898667.034   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8675.3228666.264   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3   21                                                       
CONECT    5   24                                                            
CONECT    6    2                                                            
CONECT    7    8    9   13                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   13                                                            
CONECT   11   16                                                            
CONECT   12   15                                                            
CONECT   13   14   18    7   10                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   12                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18    1                                                  
CONECT   18   13   17                                                       
CONECT   19   20   24   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22    4                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19    5                                                  
CONECT   25   19   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0030669
HETATM    1  C1  UNL     1       5.496   1.121  -1.702  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.229   0.056  -1.129  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.574  -0.911  -0.378  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.194  -0.844  -0.182  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.530  -1.794   0.559  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.084  -1.773   0.797  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.259  -0.858   0.339  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.192  -0.923   0.635  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.635  -1.868   1.334  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.072   0.017   0.170  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.453   0.020   0.409  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.261  -0.086  -0.864  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.588   0.638  -0.750  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.345   0.168   0.312  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.322   0.353  -2.002  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.827   0.690  -3.101  1.00  0.00           O  
HETATM   17  O6  UNL     1      -6.540  -0.277  -1.977  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.305   2.106  -0.640  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.219   2.405   0.331  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.592   3.444   1.216  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.798   1.252   1.202  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.731   0.997   2.214  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.309  -2.821   1.099  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.666  -2.876   0.899  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.331  -1.928   0.159  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.708  -1.975  -0.050  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.590   0.798  -2.218  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.200   1.855  -0.919  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.148   1.612  -2.480  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.628  -0.029  -0.619  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.654  -2.561   1.391  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.660  -0.059  -0.256  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.770  -0.859   1.043  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.489  -1.139  -1.128  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.691   0.362  -1.684  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.011   0.875   0.558  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.084  -0.246  -1.113  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.047   2.468  -1.660  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.208   2.691  -0.336  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.347   2.817  -0.227  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.813   3.505   1.855  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.879   1.573   1.735  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.248   0.501   2.948  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.790  -3.572   1.684  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.279  -3.676   1.318  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.141  -1.248  -0.604  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

HMDB0030669
     RDKit          3D
3-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4957    1.1213   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.0562   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -0.9114   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.8437   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -1.7936    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.7731    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.8576    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.9234    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -1.8680    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0172    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    0.0201    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0861   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    0.6376   -0.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3453    0.1681    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.3527   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.6898   -3.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397   -0.2768   -1.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    2.1058   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.4046    0.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5922    3.4437    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    1.2520    1.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7314    0.9975    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.8206    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -2.8763    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.9281    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -1.9747   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.7977   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.8555   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    1.6120   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -0.0291   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.5611    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.0592   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.8593    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -1.1389   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.3624   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    0.8747    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -0.2462   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.4676   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    2.6913   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    2.8167   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    3.5047    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5729    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.5012    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -3.5719    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -3.6761    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -1.2480   -0.6041 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  1
 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  1
 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  6
 20 41  1  0
 21 42  1  1
 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
O-Feruloylquinate	Kegg
3-O-Feruloylquinic acid	Kegg
O-Feruloylquinic acid	Generator
3-O-Feruloylquinate	Generator
3-Feruloylquinate	Generator
3-FQA	HMDB
3-O-(e)-Feruloylquinic acid	HMDB
trans-3-O-Feruloyl quinic acid	HMDB
trans-3-O-Feruloylquinic acid	HMDB
3-Ferulylquinic acid	HMDB
Feruloylquinic acid	HMDB
3-Feruloylquinic acid	HMDB

Chemical Formula

C₁₇H₂₀O₉

Average Molecular Weight

368.3353

Monoisotopic Molecular Weight

368.110732238

IUPAC Name

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

Traditional Name

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

CAS Registry Number

62929-69-5

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O

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+/t11-,13-,15-,17+/m1/s1

InChI Key

RAGZUCNPTLULOL-KJJWLSQTSA-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
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Styrene
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Carboxylic acid
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

enoate ester (CHEBI:86388 )
quinic acid (CHEBI:86388 )

Ontology

Not Available

Urine (PMID: 19460943)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19460943)

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Drupe

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Tropical fruit

Loquat (FooDB: FOOD00076)

Fruits (HMDB: HMDB0240478)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)

Vegetables (HMDB: HMDB0240478)

Coffee and coffee product

Coffee

Coffee product

Coffee products (HMDB: HMDB0240478)

Tea

Tea products (HMDB: HMDB0240478)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 197 °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	3.16 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	35.44 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]+	180.966	30932474
DeepCCS	[M-H]-	178.57	30932474
DeepCCS	[M-2H]-	211.652	30932474
DeepCCS	[M+Na]+	186.878	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-Feruloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O	5433.6	Standard polar	33892256
3-Feruloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O	3185.4	Standard non polar	33892256
3-Feruloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O	3309.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Feruloylquinic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O	3188.4	Semi standard non polar	33892256
3-Feruloylquinic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3169.0	Semi standard non polar	33892256
3-Feruloylquinic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3166.4	Semi standard non polar	33892256
3-Feruloylquinic acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O	3132.7	Semi standard non polar	33892256
3-Feruloylquinic acid,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3197.9	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O	3083.5	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3113.7	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3140.5	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3140.3	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3173.0	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3081.7	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3124.6	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3161.1	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3064.1	Semi standard non polar	33892256
3-Feruloylquinic acid,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3149.7	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3046.3	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3076.8	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3056.5	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3073.7	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3100.1	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3141.5	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3139.0	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3031.1	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3088.1	Semi standard non polar	33892256
3-Feruloylquinic acid,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3121.9	Semi standard non polar	33892256
3-Feruloylquinic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3066.0	Semi standard non polar	33892256
3-Feruloylquinic acid,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3073.8	Semi standard non polar	33892256
3-Feruloylquinic acid,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3081.9	Semi standard non polar	33892256
3-Feruloylquinic acid,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3141.0	Semi standard non polar	33892256
3-Feruloylquinic acid,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3084.3	Semi standard non polar	33892256
3-Feruloylquinic acid,5TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3114.5	Semi standard non polar	33892256
3-Feruloylquinic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O	3451.1	Semi standard non polar	33892256
3-Feruloylquinic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3420.0	Semi standard non polar	33892256
3-Feruloylquinic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3419.6	Semi standard non polar	33892256
3-Feruloylquinic acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O	3425.7	Semi standard non polar	33892256
3-Feruloylquinic acid,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3461.1	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O	3591.6	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3631.1	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3623.9	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3630.7	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3643.1	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3581.3	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3612.3	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3648.7	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3578.8	Semi standard non polar	33892256
3-Feruloylquinic acid,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3648.2	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3776.0	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3792.5	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3786.6	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3784.8	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3816.0	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3837.6	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3847.8	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3755.1	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3795.1	Semi standard non polar	33892256
3-Feruloylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3828.5	Semi standard non polar	33892256
3-Feruloylquinic acid,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3967.4	Semi standard non polar	33892256
3-Feruloylquinic acid,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3965.5	Semi standard non polar	33892256
3-Feruloylquinic acid,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3968.8	Semi standard non polar	33892256
3-Feruloylquinic acid,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4010.8	Semi standard non polar	33892256
3-Feruloylquinic acid,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3956.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Feruloylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Feruloylquinic 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-Feruloylquinic acid 10V, Positive-QTOF	splash10-00or-0809000000-a0b4fb39e484c9e4a447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 20V, Positive-QTOF	splash10-004i-0902000000-5525ad317bd5829829f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 40V, Positive-QTOF	splash10-004j-0900000000-221021777b5b7d1f9789	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic 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-Feruloylquinic 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-Feruloylquinic 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-Feruloylquinic acid 10V, Positive-QTOF	splash10-0fvj-0906000000-2a9bfdc3b69bee915a97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 20V, Positive-QTOF	splash10-03fs-0900000000-105e141794d45a08050c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 40V, Positive-QTOF	splash10-002b-3910000000-02a23fb45109b3e09d7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 10V, Negative-QTOF	splash10-0006-0902000000-c482dab26a32aaf99ad7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 20V, Negative-QTOF	splash10-0077-2900000000-3e8bef53f4b479cfb5c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloylquinic acid 40V, Negative-QTOF	splash10-00ry-3902000000-d77d9f2de22831344bee	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19460943	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799386

PDB ID

Not Available

ChEBI ID

86388

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

Stalmach A, Mullen W, Barron D, Uchida K, Yokota T, Cavin C, Steiling H, Williamson G, Crozier A: Metabolite profiling of hydroxycinnamate derivatives in plasma and urine after the ingestion of coffee by humans: identification of biomarkers of coffee consumption. Drug Metab Dispos. 2009 Aug;37(8):1749-58. doi: 10.1124/dmd.109.028019. Epub 2009 May 21. [PubMed:19460943 ]
Farah A, Monteiro M, Donangelo CM, Lafay S: Chlorogenic acids from green coffee extract are highly bioavailable in humans. J Nutr. 2008 Dec;138(12):2309-15. doi: 10.3945/jn.108.095554. [PubMed:19022950 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Feruloylquinic acid (HMDB0030669)

MOL for HMDB0030669 (3-Feruloylquinic acid)

3D MOL for HMDB0030669 (3-Feruloylquinic acid)

3D SDF for HMDB0030669 (3-Feruloylquinic acid)

3D-SDF for HMDB0030669 (3-Feruloylquinic acid)

PDB for HMDB0030669 (3-Feruloylquinic acid)

3D PDB for HMDB0030669 (3-Feruloylquinic acid)

SMILES for HMDB0030669 (3-Feruloylquinic acid)

INCHI for HMDB0030669 (3-Feruloylquinic acid)

Structure for HMDB0030669 (3-Feruloylquinic acid)

3D Structure for HMDB0030669 (3-Feruloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra