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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:33:23 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240453

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Feruloylquinic acid

Description

4-Feruloylquinic acid (4-FQA) (CAS: 2613-86-7) 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 ). 4-FQA has been detected in the plasma and urine of humans who have ingested coffee (PMID: 19460943 ).

Structure

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


  Mrv1652311131917332D          

 26 27  0  0  0  0            999 V2000
 9994.8591 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9998.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1420 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9997.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9994.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4284 9997.3764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.7139 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7139 9996.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.4284 9995.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1428 9996.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1428 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9989 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1407 9994.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1393 9993.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8558 9994.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5690 9994.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9992 9994.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7136 9994.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7137 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9993 9996.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4282 9996.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4281 9994.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1426 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  1  1  1  0  0  0
  7  2  1  0  0  0  0
  7  5  1  6  0  0  0
 10  6  1  6  0  0  0
  9 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 21 24  1  0  0  0  0
M  END

HMDB0240453
     RDKit          3D
4-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.4019   -2.2887   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -0.9705   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.0347   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3408   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.5468    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.2425    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.9468   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.2130   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.3325   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.2619   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.5060   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3799    1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4735   -1.2755    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.6628    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    0.6616    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1305    1.4837    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.4919   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805    1.0416    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.2854   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.3122   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.3317   -1.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0198    1.0568   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.8458    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    2.1743    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2410    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    1.6455    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -2.8004   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.2990   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.8255    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -1.3562   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.0178    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.7179   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -1.5647   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.6239    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.1993    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -1.4440    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.0069    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    0.9458    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -0.2742   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.8094   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.0868    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2755   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    1.9753   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.5728    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    3.1803    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    0.9746    0.1258 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
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 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  6
 12 34  1  1
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1652311131917332D          

 26 27  0  0  0  0            999 V2000
 9994.8591 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9998.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1420 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9997.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9994.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4284 9997.3764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.7139 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7139 9996.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.4284 9995.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1428 9996.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1428 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9989 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1407 9994.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1393 9993.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8558 9994.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5690 9994.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9992 9994.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7136 9994.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7137 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9993 9996.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4282 9996.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4281 9994.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1426 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  1  1  1  0  0  0
  7  2  1  0  0  0  0
  7  5  1  6  0  0  0
 10  6  1  6  0  0  0
  9 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240453

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1

> <INCHI_KEY>
VTMFDSJJVNQXLT-KSQYBWRXSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.3353

> <EXACT_MASS>
368.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.507349902921455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86760802384198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3901613220591775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
87.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-O-feruloyl-D-quinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240453
     RDKit          3D
4-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.4019   -2.2887   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -0.9705   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.0347   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3408   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.5468    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.2425    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.9468   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.2130   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.3325   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.2619   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.5060   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3799    1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4735   -1.2755    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.6628    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    0.6616    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1305    1.4837    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.4919   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805    1.0416    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.2854   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.3122   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.3317   -1.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0198    1.0568   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.8458    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    2.1743    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2410    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    1.6455    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -2.8004   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.2990   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.8255    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -1.3562   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.0178    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.7179   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -1.5647   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.6239    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.1993    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -1.4440    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.0069    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    0.9458    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -0.2742   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.8094   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.0868    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2755   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    1.9753   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.5728    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    3.1803    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    0.9746    0.1258 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
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 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  6
 12 34  1  1
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 13-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-19         0                                  
HETATM    1  O   UNK     0    8657.0708658.690   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8654.3978663.315   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8655.7328664.082   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8653.0628664.082   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8653.0628662.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8654.3978657.148   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8654.4008661.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8653.0668660.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8653.0668659.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8654.4008658.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8655.7338659.459   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8655.7338660.999   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8651.7318658.690   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8655.7298656.376   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8655.7278654.836   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8657.0648657.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8658.3958656.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8659.7328657.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.0658656.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8662.3998657.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.3998658.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.0658659.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8659.7328658.676   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8663.7338659.446   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8663.7328656.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8665.0668657.136   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    4    7                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    7                                                            
CONECT    6   10   14                                                       
CONECT    7    8   12    2    5                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11    6                                                  
CONECT   11   10   12    1                                                  
CONECT   12    7   11                                                       
CONECT   13    9                                                            
CONECT   14    6   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0240453
HETATM    1  C1  UNL     1       6.402  -2.289  -0.813  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.679  -0.971  -0.425  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.712  -0.035  -0.125  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.349  -0.341  -0.188  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.364   0.547   0.098  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.946   0.243   0.037  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.505  -0.947  -0.309  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.064  -1.213  -0.358  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.349  -2.333  -0.684  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.882  -0.262  -0.054  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.242  -0.506  -0.099  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.953  -0.380   1.224  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.473  -1.275   2.154  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.422  -0.663   0.922  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.969   0.662   0.369  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.131   1.484   1.483  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.259   0.492  -0.284  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.281   1.042   0.169  1.00  0.00           O  
HETATM   19  O7  UNL     1      -6.362  -0.285  -1.419  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.928   1.312  -0.504  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.975   0.332  -1.123  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.020   1.057  -1.828  1.00  0.00           O  
HETATM   23  C15 UNL     1       3.749   1.846   0.478  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.075   2.174   0.548  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.062   1.241   0.249  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.393   1.645   0.341  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.361  -2.800  -1.032  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.757  -2.299  -1.721  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.916  -2.826   0.029  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.093  -1.356  -0.486  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.202   1.018   0.284  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.190  -1.718  -0.554  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.379  -1.565  -0.412  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.917   0.624   1.654  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.586  -2.199   1.779  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.469  -1.444   0.112  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.973  -1.007   1.792  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.329   0.946   2.279  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.168  -0.274  -2.033  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.469   1.809  -1.336  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.341   2.087   0.012  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.538  -0.275  -1.853  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.901   1.975  -1.459  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.001   2.573   0.711  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.371   3.180   0.842  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.123   0.975   0.126  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   14   34
CONECT   13   35
CONECT   14   15   36   37
CONECT   15   16   17   20
CONECT   16   38
CONECT   17   18   18   19
CONECT   19   39
CONECT   20   21   40   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26
CONECT   26   46
END

HMDB0240453
     RDKit          3D
4-Feruloylquinic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.4019   -2.2887   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -0.9705   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.0347   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3408   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.5468    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.2425    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.9468   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.2130   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.3325   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.2619   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.5060   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3799    1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4735   -1.2755    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -0.6628    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    0.6616    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1305    1.4837    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    0.4919   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805    1.0416    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.2854   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.3122   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.3317   -1.1225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0198    1.0568   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.8458    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    2.1743    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2410    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    1.6455    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -2.8004   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.2990   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.8255    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -1.3562   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.0178    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.7179   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -1.5647   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.6239    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.1993    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -1.4440    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.0069    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    0.9458    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -0.2742   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.8094   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.0868    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2755   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    1.9753   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.5728    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    3.1803    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    0.9746    0.1258 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
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 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  6
 12 34  1  1
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  6
 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	ChEBI
O-Feruloylquinic acid	Generator
4-Feruloylquinate	Generator
4-O-Feruloylquinic acid	HMDB
4-FQA	HMDB
4-O-(e)-Feruloylquinic acid	HMDB
trans-4-O-Feruloyl quinic acid	HMDB
trans-4-O-Feruloylquinic acid	HMDB
4-Feruloylquinic acid	HMDB

Chemical Formula

C₁₇H₂₀O₉

Average Molecular Weight

368.3353

Monoisotopic Molecular Weight

368.110732238

IUPAC Name

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

Traditional Name

4-O-feruloyl-D-quinic acid

CAS Registry Number

96646-16-1

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1

InChI Key

VTMFDSJJVNQXLT-KSQYBWRXSA-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:18013 )
quinic acid (CHEBI:18013 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19460943)

Excreta

Biofluid or Excreta

Urine (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)

Fruits (HMDB: HMDB0240453)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)

Vegetables (HMDB: HMDB0240453)

Coffee and coffee product

Coffee

Coffee product

Coffee products (HMDB: HMDB0240453)

Tea

Tea products (HMDB: HMDB0240453)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.23	ALOGPS
logP	-0.12	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.39	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	35.51 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]+	184.637	30932474
DeepCCS	[M-H]-	182.241	30932474
DeepCCS	[M-2H]-	215.296	30932474
DeepCCS	[M+Na]+	191.66	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1	5329.5	Standard polar	33892256
4-Feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1	3127.5	Standard non polar	33892256
4-Feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1	3310.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Feruloylquinic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O[Si](C)(C)C	3202.2	Semi standard non polar	33892256
4-Feruloylquinic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3175.1	Semi standard non polar	33892256
4-Feruloylquinic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O	3198.3	Semi standard non polar	33892256
4-Feruloylquinic acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3175.1	Semi standard non polar	33892256
4-Feruloylquinic acid,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	3136.3	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3157.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3068.3	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O[Si](C)(C)C	3185.3	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O[Si](C)(C)C	3126.2	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3157.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3132.5	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3144.3	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3068.3	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	3097.4	Semi standard non polar	33892256
4-Feruloylquinic acid,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3144.3	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3125.2	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3050.4	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3143.6	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3079.2	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O[Si](C)(C)C	3088.3	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3143.6	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3079.2	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3109.2	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3034.3	Semi standard non polar	33892256
4-Feruloylquinic acid,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3050.4	Semi standard non polar	33892256
4-Feruloylquinic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3146.0	Semi standard non polar	33892256
4-Feruloylquinic acid,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3080.0	Semi standard non polar	33892256
4-Feruloylquinic acid,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3079.9	Semi standard non polar	33892256
4-Feruloylquinic acid,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3079.9	Semi standard non polar	33892256
4-Feruloylquinic acid,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3065.3	Semi standard non polar	33892256
4-Feruloylquinic acid,5TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3114.9	Semi standard non polar	33892256
4-Feruloylquinic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3479.5	Semi standard non polar	33892256
4-Feruloylquinic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3432.6	Semi standard non polar	33892256
4-Feruloylquinic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O	3472.0	Semi standard non polar	33892256
4-Feruloylquinic acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3432.6	Semi standard non polar	33892256
4-Feruloylquinic acid,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	3422.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3657.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3588.0	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3691.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3650.4	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3657.6	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3625.8	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3636.2	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3588.0	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	3610.5	Semi standard non polar	33892256
4-Feruloylquinic acid,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3636.2	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3838.0	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3790.7	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3853.9	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O[Si](C)(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	3802.9	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3824.4	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3853.9	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(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	3802.9	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3830.6	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3763.1	Semi standard non polar	33892256
4-Feruloylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3790.7	Semi standard non polar	33892256
4-Feruloylquinic acid,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4021.7	Semi standard non polar	33892256
4-Feruloylquinic acid,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(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	3960.7	Semi standard non polar	33892256
4-Feruloylquinic acid,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(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	3974.2	Semi standard non polar	33892256
4-Feruloylquinic acid,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(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	3974.2	Semi standard non polar	33892256
4-Feruloylquinic acid,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3969.8	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 - 4-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 - 4-Feruloylquinic acid 10V, Positive-QTOF	splash10-00vi-0709000000-7addbb1de6d404be6076	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 20V, Positive-QTOF	splash10-004i-0903000000-a7c8309f4598c5f42b21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 40V, Positive-QTOF	splash10-004j-1900000000-f6b6d3f7203e375f7b1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 10V, Negative-QTOF	splash10-01bc-0409000000-18cfa56ef93529f77386	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 20V, Negative-QTOF	splash10-0097-0903000000-ba2a19fe83e8a08b76ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 40V, Negative-QTOF	splash10-002e-0900000000-4b6b641596ac54d461de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 10V, Positive-QTOF	splash10-0gb9-0219000000-08eff7ce35a9c4a9b8c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 20V, Positive-QTOF	splash10-0002-1914000000-1d2eea187a92816b7e51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 40V, Positive-QTOF	splash10-002k-2900000000-c4cb13032f60b829e729	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 10V, Negative-QTOF	splash10-014i-0609000000-325886b0a179076a2838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 20V, Negative-QTOF	splash10-0089-1902000000-5f9e3da0e6fed8ab8e02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Feruloylquinic acid 40V, Negative-QTOF	splash10-001i-1900000000-99beeb58827e95e90ed2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

Not Available

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	19460943	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

FDB000248

KNApSAcK ID

C00055232

Chemspider ID

10392638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18013

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 ]

Showing metabocard for 4-Feruloylquinic acid (HMDB0240453)

MOL for HMDB0240453 (4-Feruloylquinic acid)

3D MOL for HMDB0240453 (4-Feruloylquinic acid)

3D SDF for HMDB0240453 (4-Feruloylquinic acid)

3D-SDF for HMDB0240453 (4-Feruloylquinic acid)

PDB for HMDB0240453 (4-Feruloylquinic acid)

3D PDB for HMDB0240453 (4-Feruloylquinic acid)

SMILES for HMDB0240453 (4-Feruloylquinic acid)

INCHI for HMDB0240453 (4-Feruloylquinic acid)

Structure for HMDB0240453 (4-Feruloylquinic acid)

3D Structure for HMDB0240453 (4-Feruloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra