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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:35:49 UTC

Update Date

2021-09-22 16:35:49 UTC

HMDB ID

HMDB0301716

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Sinapoylquinic acid

Description

3-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. 3-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-sinapoylquinic acid can be found in a number of food items such as sour cherry, sweet cherry, european plum, and peach (variety), which makes 3-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 02241212092D          

 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  2  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
    1.8338   -5.5596    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
   -1.7387   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -9.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -9.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -9.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827  -10.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 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

HMDB0301716
     RDKit          3D
3-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.0844    3.9503    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.9440    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.6308    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.2657    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.0672   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.3717    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.5824   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.8730   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -3.0382   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.8924    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1517    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3968   -0.4807   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7098   -0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3857    1.8303   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    0.8804   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.0176   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.9796   -2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.7750    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -0.6138    1.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3947   -1.4859    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.8640    1.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8479    0.3119    2.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.0342   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.6909   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.6931   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -3.0190   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.6411   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    0.8676   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    3.6353    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    3.9746   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    4.9254    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    2.0461    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.4615    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -2.4168   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.2727    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -1.2260   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.2379   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.6436   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.8225   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    1.1134    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.4626    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -0.6320    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -2.4347    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.7251    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.3745    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0676   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -3.3919    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -3.6647   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -3.1358   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    1.7998   -0.0938 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  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  6
 12 36  1  0
 12 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 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 02241212092D          

 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  2  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
    1.8338   -5.5596    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
   -1.7387   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -9.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -9.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -9.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827  -10.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 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>
HMDB0301716

> <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(OC)=C1O

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

> <INCHI_KEY>
DTJWTKVKHOJHJK-LTLLRWTCSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.034827666300856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.28030696766666713

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288647342456347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302686545538691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.18019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301716
     RDKit          3D
3-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.0844    3.9503    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.9440    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.6308    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.2657    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.0672   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.3717    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.5824   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.8730   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -3.0382   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.8924    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1517    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3968   -0.4807   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7098   -0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3857    1.8303   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    0.8804   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.0176   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.9796   -2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.7750    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -0.6138    1.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3947   -1.4859    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.8640    1.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8479    0.3119    2.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.0342   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.6909   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.6931   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -3.0190   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.6411   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    0.8676   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    3.6353    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    3.9746   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    4.9254    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    2.0461    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.4615    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -2.4168   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.2727    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -1.2260   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.2379   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.6436   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.8225   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    1.1134    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.4626    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -0.6320    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -2.4347    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.7251    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.3745    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0676   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -3.3919    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -3.6647   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -3.1358   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    1.7998   -0.0938 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  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  6
 12 36  1  0
 12 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 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  C   UNK     0       0.756 -10.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.706  -6.134   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.285  -4.982   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.225  -6.387   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.274  -6.153   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770 -11.943   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.423 -10.378   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      -3.246 -11.198   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.579 -10.428   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.246 -12.738   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.580 -13.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.580 -15.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.913 -15.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.914 -17.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.580 -18.128   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.580 -19.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.246 -17.358   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.913 -18.128   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.246 -15.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.579 -17.358   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.247 -18.127   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.248 -19.667   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7   10                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    1    5   11                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
CONECT   11    6                                                            
CONECT   12    5                                                            
CONECT   13    1   14                                                       
CONECT   14   13   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    HMDB0301716
HETATM    1  C1  UNL     1       4.084   3.950   0.428  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.067   2.944   0.222  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.642   1.631   0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.323   1.266   0.121  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.899  -0.067  -0.029  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.484  -0.372   0.031  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.027  -1.582  -0.099  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.422  -1.873  -0.034  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.864  -3.038  -0.159  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.356  -0.892   0.164  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.741  -1.152   0.228  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.397  -0.481  -0.911  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.250   0.710  -0.628  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.386   1.830  -0.732  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.309   0.880  -1.669  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.208   0.018  -1.790  1.00  0.00           O  
HETATM   17  O6  UNL     1      -5.287   1.980  -2.482  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.885   0.775   0.711  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.831  -0.614   1.336  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.395  -1.486   0.410  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.353  -0.864   1.550  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.848   0.312   2.134  1.00  0.00           O  
HETATM   23  C15 UNL     1       3.841  -1.034  -0.227  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.170  -0.691  -0.276  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.106  -1.693  -0.479  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.679  -3.019  -0.627  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.574   0.641  -0.125  1.00  0.00           C  
HETATM   28  O10 UNL     1       6.942   0.868  -0.193  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.520   3.635   1.346  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.418   3.975  -0.457  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.561   4.925   0.599  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.565   2.046   0.280  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.794   0.461   0.193  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.667  -2.417  -0.257  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.845  -2.273   0.085  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.057  -1.226  -1.447  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.623  -0.238  -1.686  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.525   1.644  -0.283  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.848   2.822  -2.322  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.942   1.113   0.597  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.315   1.463   1.376  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.388  -0.632   2.303  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.231  -2.435   0.638  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.276  -1.725   2.242  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.310   0.375   3.027  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.571  -2.068  -0.347  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.116  -3.392   0.269  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.559  -3.665  -0.850  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.973  -3.136  -1.482  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.312   1.800  -0.094  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   36   37
CONECT   13   14   15   18
CONECT   14   38
CONECT   15   16   16   17
CONECT   17   39
CONECT   18   19   40   41
CONECT   19   20   21   42
CONECT   20   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

HMDB0301716
     RDKit          3D
3-Sinapoylquinic acid
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.0844    3.9503    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.9440    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.6308    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.2657    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.0672   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.3717    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.5824   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.8730   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -3.0382   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.8924    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1517    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3968   -0.4807   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7098   -0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3857    1.8303   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    0.8804   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    0.0176   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.9796   -2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.7750    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -0.6138    1.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3947   -1.4859    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.8640    1.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8479    0.3119    2.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.0342   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.6909   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.6931   -0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -3.0190   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.6411   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    0.8676   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    3.6353    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    3.9746   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    4.9254    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    2.0461    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.4615    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -2.4168   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.2727    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -1.2260   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.2379   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.6436   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.8225   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    1.1134    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.4626    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -0.6320    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -2.4347    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.7251    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.3745    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0676   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -3.3919    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -3.6647   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -3.1358   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    1.7998   -0.0938 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  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  6
 12 36  1  0
 12 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  1
 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
3-O-Sinapoylquinate	Generator
3-Sinapoylquinate	Generator

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

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

Traditional Name

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(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]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC(OC)=C1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamate ester (CHEBI:75493 )
cyclitol carboxylic acid (CHEBI:75493 )

Ontology

Not Available

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	0.29	ALOGPS
logP	-0.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.3	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	38.03 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]+	192.246	32859911
AllCCS	[M+H-H2O]+	189.671	32859911
AllCCS	[M+Na]+	195.295	32859911
AllCCS	[M+NH4]+	194.616	32859911
AllCCS	[M-H]-	189.008	32859911
AllCCS	[M+Na-2H]-	189.441	32859911
AllCCS	[M+HCOO]-	190.057	32859911
DeepCCS	[M+H]+	191.397	30932474
DeepCCS	[M-H]-	189.14	30932474
DeepCCS	[M-2H]-	222.414	30932474
DeepCCS	[M+Na]+	197.309	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 - 3-Sinapoylquinic acid 10V, Positive-QTOF	splash10-0kc2-0539000000-37be5ca6f2451272f8e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 20V, Positive-QTOF	splash10-0a6r-0934000000-f24c14484ec201b47c89	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 40V, Positive-QTOF	splash10-004i-0910000000-0ba64cc1be924decbebc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 10V, Negative-QTOF	splash10-0f6t-0229000000-6011dad615ca9e06db10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 20V, Negative-QTOF	splash10-0f72-1937000000-8e1f024ea9e853bdd489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 40V, Negative-QTOF	splash10-0002-0920000000-91638b0e5d7bc8616217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 10V, Positive-QTOF	splash10-002b-0439000000-95cbf6d07fe2f4a2f303	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 20V, Positive-QTOF	splash10-056r-0961000000-5dc7e2b6da6b5f5c65c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 40V, Positive-QTOF	splash10-004i-2951000000-d8c5336c7124f89f3943	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 10V, Negative-QTOF	splash10-0006-0902000000-bfa0b84bb0b947bd419d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 20V, Negative-QTOF	splash10-006y-2900000000-2ac6a1e41320848ddfe4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sinapoylquinic acid 40V, Negative-QTOF	splash10-0006-2911000000-3cb56fdbc1c293abde2a	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

FDB000252

KNApSAcK ID

Not Available

Chemspider ID

30785641

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

75493

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 3-Sinapoylquinic acid (HMDB0301716)

MOL for HMDB0301716 (3-Sinapoylquinic acid)

3D MOL for HMDB0301716 (3-Sinapoylquinic acid)

3D SDF for HMDB0301716 (3-Sinapoylquinic acid)

3D-SDF for HMDB0301716 (3-Sinapoylquinic acid)

PDB for HMDB0301716 (3-Sinapoylquinic acid)

3D PDB for HMDB0301716 (3-Sinapoylquinic acid)

SMILES for HMDB0301716 (3-Sinapoylquinic acid)

INCHI for HMDB0301716 (3-Sinapoylquinic acid)

Structure for HMDB0301716 (3-Sinapoylquinic acid)

3D Structure for HMDB0301716 (3-Sinapoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra