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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:35:19 UTC

Update Date

2021-09-22 16:35:19 UTC

HMDB ID

HMDB0301715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Sinapoylquinic acid

Description

4-sinapoylquinic acid belongs to quinic acids and derivatives class of compounds. Those 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. 4-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-sinapoylquinic acid can be found in a number of food items such as apricot, peach (variety), sweet cherry, and pear, which makes 4-sinapoylquinic acid a potential biomarker for the consumption of these food products.

Structure

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

Structure #1
  Mrv0541 02241212082D          

 28 29  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -8.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -8.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422  -11.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132  -10.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013  -10.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710  -10.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712  -11.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 18 25  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0301715
     RDKit          3D
4-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.5655    3.1856    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    1.8539    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.9938    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.4052    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.5417    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.0517    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.3645    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.9595    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.1376    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.1834    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    0.6475    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6346   -0.1354    1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5353    0.6354    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.3230    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -0.9532   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1455   -1.8909   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -1.0339    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8233   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -0.2211    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.4008   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.5432   -1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9921   -0.5451   -1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.7301   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.1826   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -2.4876   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -3.3986   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.2970   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.7055   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251    3.7219    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    3.1769    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    3.6522    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.4257    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    2.0910    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.6601   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    1.7196    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.5457    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.4171    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.1119    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.7626    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.8863   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7693    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.5220   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    1.1668   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    1.4712   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.0054   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.4101   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.6348   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.3029   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.8507   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -0.1395   -0.0703 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  6
 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  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  1
 12 36  1  1
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
M  END

Structure #1
  Mrv0541 02241212082D          

 28 29  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -8.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -8.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422  -11.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132  -10.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013  -10.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710  -10.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712  -11.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 18 25  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16-,18+/m1/s1

> <INCHI_KEY>
WKRKXTOYTASIOP-RKTLJHTASA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60383252747861

> <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-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.28030696766666713

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288676841462127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3791346539039107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2461604273069087

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.18019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301715
     RDKit          3D
4-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.5655    3.1856    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    1.8539    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.9938    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.4052    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.5417    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.0517    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.3645    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.9595    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.1376    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.1834    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    0.6475    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6346   -0.1354    1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5353    0.6354    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.3230    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -0.9532   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1455   -1.8909   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -1.0339    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8233   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -0.2211    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.4008   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.5432   -1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9921   -0.5451   -1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.7301   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.1826   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -2.4876   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -3.3986   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.2970   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.7055   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251    3.7219    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    3.1769    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    3.6522    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.4257    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    2.0910    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.6601   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    1.7196    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.5457    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.4171    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.1119    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.7626    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.8863   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7693    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.5220   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    1.1668   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    1.4712   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.0054   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.4101   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.6348   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.3029   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.8507   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -0.1395   -0.0703 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  6
 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  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  1
 12 36  1  1
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.585  -9.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.599  -8.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.727  -7.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.068  -8.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.082  -9.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.423 -10.378   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.756 -10.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.706  -6.134   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.285  -4.982   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.225  -6.387   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.274  -6.153   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770 -11.943   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.912 -10.428   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.104 -12.713   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.437 -11.943   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.104 -14.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.438 -15.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.438 -16.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.772 -17.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.772 -18.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.439 -19.643   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.439 -21.183   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.105 -18.873   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.771 -19.643   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.104 -17.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.562 -18.873   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.106 -19.642   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.106 -21.182   0.000  0.00  0.00           C+0
CONECT    1    2    7   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    1    5   12                                                  
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3                                                            
CONECT   12    7   14                                                       
CONECT   13    1                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   18   23                                                       
CONECT   26   24                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0301715
HETATM    1  C1  UNL     1      -6.565   3.186   1.000  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.759   1.854   0.577  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.706   0.994   0.318  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.398   1.405   0.465  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.335   0.542   0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.979   1.052   0.384  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.879   0.364   0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.433   0.960   0.385  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.611   2.138   0.760  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.553   0.183   0.154  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.881   0.648   0.318  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.635  -0.135   1.357  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.535   0.635   2.078  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.364  -1.323   0.783  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.331  -0.953  -0.300  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.146  -1.891  -1.343  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.744  -1.034   0.121  1.00  0.00           C  
HETATM   18  O6  UNL     1       7.561  -1.823  -0.409  1.00  0.00           O  
HETATM   19  O7  UNL     1       7.230  -0.221   1.141  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.039   0.401  -0.905  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.542   0.543  -1.042  1.00  0.00           C  
HETATM   22  O8  UNL     1       2.992  -0.545  -1.696  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.635  -0.730  -0.201  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.951  -1.183  -0.360  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.180  -2.488  -0.776  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.148  -3.399  -1.051  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.961  -0.297  -0.093  1.00  0.00           C  
HETATM   28  O10 UNL     1      -7.279  -0.706  -0.239  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.525   3.722   0.997  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.207   3.177   2.048  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.794   3.652   0.354  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.197   2.426   0.790  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.816   2.091   0.715  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.973  -0.660  -0.145  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.894   1.720   0.657  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.898  -0.546   2.095  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.098   1.417   2.473  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.646  -2.112   0.478  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.960  -1.763   1.619  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.896  -1.886  -1.978  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.275   0.769   1.117  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.475   0.522  -1.899  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.413   1.167  -0.218  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.295   1.471  -1.594  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.294  -1.005  -1.167  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.827  -1.410  -0.405  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.642  -3.635  -0.092  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.486  -4.303  -1.562  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.421  -2.851  -1.719  1.00  0.00           H  
HETATM   50  H22 UNL     1      -8.080  -0.140  -0.070  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   23   23
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38   39
CONECT   15   16   17   20
CONECT   16   40
CONECT   17   18   18   19
CONECT   19   41
CONECT   20   21   42   43
CONECT   21   22   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   47   48   49
CONECT   27   28
CONECT   28   50
END

HMDB0301715
     RDKit          3D
4-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.5655    3.1856    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    1.8539    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.9938    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.4052    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.5417    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.0517    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.3645    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.9595    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    2.1376    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.1834    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    0.6475    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6346   -0.1354    1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5353    0.6354    2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.3230    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -0.9532   -0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1455   -1.8909   -1.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -1.0339    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8233   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -0.2211    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.4008   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.5432   -1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9921   -0.5451   -1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.7301   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -1.1826   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -2.4876   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -3.3986   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -0.2970   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.7055   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251    3.7219    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    3.1769    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    3.6522    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.4257    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    2.0910    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.6601   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    1.7196    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.5457    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.4171    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.1119    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.7626    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.8863   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7693    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.5220   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    1.1668   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    1.4712   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.0054   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.4101   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.6348   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.3029   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.8507   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0795   -0.1395   -0.0703 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  6
 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  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  1
 12 36  1  1
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Sinapoylquinic acid	ChEBI
4-Sinapoylquinate	Generator
4-O-Sinapoylquinate	Generator

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16-,18+/m1/s1

InChI Key

WKRKXTOYTASIOP-RKTLJHTASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Alpha-amino acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Aryl thioether
Styrene
Catechol
Thiophenol ether
Sugar acid
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Alkylarylthioether
Alpha-hydroxy acid
Fatty amide
Fatty acyl
Hydroxy acid
Benzenoid
Monosaccharide
N-acyl-amine
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Sulfenyl compound
Thioether
Carboxylic acid
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Organic nitrogen compound
Alcohol
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301715)

Food

Fruit

Pome

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

Drupe

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	0.28	ALOGPS
logP	-0.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.18 m³·mol⁻¹	ChemAxon
Polarizability	38.6 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
AllCCS	[M+H]+	192.349	32859911
AllCCS	[M+H-H2O]+	189.795	32859911
AllCCS	[M+Na]+	195.373	32859911
AllCCS	[M+NH4]+	194.701	32859911
AllCCS	[M-H]-	189.131	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	190.257	32859911
DeepCCS	[M+H]+	193.707	30932474
DeepCCS	[M-H]-	191.38	30932474
DeepCCS	[M-2H]-	224.75	30932474
DeepCCS	[M+Na]+	199.619	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 10V, Positive-QTOF	splash10-0k9t-0439000000-a3bb5a2cf248d63da4b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 20V, Positive-QTOF	splash10-0a6r-0945000000-7a3442166dd7ee52763d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 40V, Positive-QTOF	splash10-056s-0900000000-4d8a21aa5a5e914e458e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 10V, Negative-QTOF	splash10-0f6t-0219000000-0358f2df78e412b181fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 20V, Negative-QTOF	splash10-0fka-0946000000-999771681c76b8f75602	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 40V, Negative-QTOF	splash10-052b-0940000000-eb304b59e140f5e09141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 10V, Negative-QTOF	splash10-0002-0309000000-798fe12b6ed15b5241fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 20V, Negative-QTOF	splash10-0a4l-3967000000-41afcb20edf70b230dd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 40V, Negative-QTOF	splash10-0596-9786000000-b960c654ffa54a5b8dda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 10V, Positive-QTOF	splash10-0002-0029000000-05b1907627b85393b599	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 20V, Positive-QTOF	splash10-0a70-3893000000-c7a61bd40db3eb1cea97	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Sinapoylquinic acid 40V, Positive-QTOF	splash10-005i-4791000000-353ea77584c50b10f065	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000251

KNApSAcK ID

Not Available

Chemspider ID

30785642

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

75496

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

Not Available

Showing metabocard for 4-Sinapoylquinic acid (HMDB0301715)

MOL for HMDB0301715 (4-Sinapoylquinic acid)

3D MOL for HMDB0301715 (4-Sinapoylquinic acid)

3D SDF for HMDB0301715 (4-Sinapoylquinic acid)

3D-SDF for HMDB0301715 (4-Sinapoylquinic acid)

PDB for HMDB0301715 (4-Sinapoylquinic acid)

3D PDB for HMDB0301715 (4-Sinapoylquinic acid)

SMILES for HMDB0301715 (4-Sinapoylquinic acid)

INCHI for HMDB0301715 (4-Sinapoylquinic acid)

Structure for HMDB0301715 (4-Sinapoylquinic acid)

3D Structure for HMDB0301715 (4-Sinapoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra