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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:57 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034588

Secondary Accession Numbers

HMDB34588

Metabolite Identification

Common Name

Butyl 3-O-caffeoylquinate

Description

Butyl 3-O-caffeoylquinate 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. Butyl 3-O-caffeoylquinate has been detected, but not quantified in, fruits. This could make butyl 3-O-caffeoylquinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butyl 3-O-caffeoylquinate.

Structure

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

  Mrv0541 05061307552D          

 29 30  0  0  0  0            999 V2000
   -3.9626    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    3.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    5.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    3.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    2.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    1.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    4.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
M  END

HMDB0034588
     RDKit          3D
Butyl 3-O-caffeoylquinate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.1717   -1.4898   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -0.3842   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.5196   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.5500    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.5015    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.5829    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5942    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.4435   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -1.6703    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.4062   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.1991   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9795   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2538   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.9873   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.5679   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    1.6188    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    2.7362    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    3.7879    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    3.0068    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    2.1949    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.7818    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.1499    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -1.1985    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.0181    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -3.4128    1.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.4554    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.2616    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.0607    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6969    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.0943   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -2.3187   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -1.7947   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.6169   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.4954   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160   -0.4487   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.5014   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.5479   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    0.4135    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.5287    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.4888   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.3472   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.3388   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.8264   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.5193   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    2.6543   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.6124   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    4.0955    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.6759    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887    0.7836    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.6448    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -3.8119    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -3.2528    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.2758    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.2849    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.2780    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29  8  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
M  END

  Mrv0541 05061307552D          

 29 30  0  0  0  0            999 V2000
   -3.9626    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    3.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    5.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    3.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    2.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    1.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    4.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034588

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-

> <INCHI_KEY>
VNLREARKISTOAD-ALCCZGGFSA-N

> <FORMULA>
C20H26O9

> <MOLECULAR_WEIGHT>
410.415

> <EXACT_MASS>
410.15768243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.21423030875489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.2012633126666672

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.015382798822111

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208106199600504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231828504111257

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
101.8774

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034588
     RDKit          3D
Butyl 3-O-caffeoylquinate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.1717   -1.4898   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -0.3842   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.5196   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.5500    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.5015    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.5829    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5942    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.4435   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -1.6703    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.4062   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.1991   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9795   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2538   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.9873   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.5679   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    1.6188    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    2.7362    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    3.7879    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    3.0068    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    2.1949    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.7818    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.1499    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -1.1985    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.0181    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -3.4128    1.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.4554    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.2616    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.0607    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6969    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.0943   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -2.3187   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -1.7947   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.6169   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.4954   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160   -0.4487   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.5014   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.5479   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    0.4135    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.5287    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.4888   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.3472   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.3388   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.8264   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.5193   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    2.6543   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.6124   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    4.0955    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.6759    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887    0.7836    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.6448    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -3.8119    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -3.2528    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.2758    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.2849    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.2780    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29  8  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.397   5.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.063   4.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.729   5.191   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.484   6.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.391   9.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.301   5.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.852   9.377   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.396   4.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.746   8.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.421   3.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.328   6.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   8.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.840   5.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.563   6.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.960   3.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.867   6.604   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.129   8.018   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.683   5.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.728   4.421   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.605   5.191   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.656   4.207   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.102   6.927   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.776   2.633   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.945   6.712   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.222   5.352   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.728   2.881   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.779   5.866   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.062   5.191   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.590   7.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   17                                                       
CONECT    8    3   28                                                       
CONECT    9   12   14                                                       
CONECT   10   15   20                                                       
CONECT   11   16   20                                                       
CONECT   12    4    5    9                                                  
CONECT   13    6   14   21                                                  
CONECT   14    9   13   22                                                  
CONECT   15   10   18   23                                                  
CONECT   16   11   18   29                                                  
CONECT   17    7   24   29                                                  
CONECT   18   15   16   25                                                  
CONECT   19   20   26   28                                                  
CONECT   20   10   11   19   27                                             
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    8   19                                                       
CONECT   29   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0034588
HETATM    1  C1  UNL     1      -6.172  -1.490  -2.551  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.363  -0.384  -1.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.530  -0.520  -0.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.753   0.550   0.336  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.380   0.502   0.076  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.562  -0.583   0.353  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.051  -1.594   0.867  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.104  -0.444  -0.002  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.521  -1.670   0.386  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.052  -0.406  -1.510  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.434  -0.199  -1.841  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.190  -0.980  -0.990  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.667   1.254  -1.502  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.221   1.987  -2.322  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.447   1.568  -0.046  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.758   1.619   0.530  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.361   2.736   0.986  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.607   3.788   0.844  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.628   3.007   1.570  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.566   2.195   1.884  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.518   0.782   1.720  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.736   0.150   1.435  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.879  -1.199   1.356  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.814  -2.018   1.557  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.943  -3.413   1.477  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.599  -1.455   1.841  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.480  -2.262   2.054  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.467  -0.061   1.921  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.482   0.697   0.688  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.612  -1.094  -3.505  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.484  -2.319  -2.828  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.979  -1.795  -1.871  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.755   0.617  -2.225  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.283  -0.495  -2.122  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.616  -0.449  -0.203  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.163  -1.501  -0.098  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.118   1.548  -0.016  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.989   0.413   1.422  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.214  -1.529   1.325  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.617   0.489  -1.844  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.433  -1.347  -1.909  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.638  -0.339  -2.898  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.392  -1.826  -1.466  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.681   1.519  -1.839  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.256   2.654  -2.875  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.005   2.612  -0.054  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.827   4.095   1.783  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.484   2.676   2.323  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.589   0.784   1.273  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.846  -1.645   1.130  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.850  -3.812   1.265  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.524  -3.253   2.009  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.491   0.276   2.230  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.308   1.285   1.193  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.086   0.278   1.576  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   29
CONECT    9   39
CONECT   10   11   40   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   29   46
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22   28
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   26
CONECT   25   51
CONECT   26   27   28   28
CONECT   27   52
CONECT   28   53
CONECT   29   54   55
END

HMDB0034588
     RDKit          3D
Butyl 3-O-caffeoylquinate
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.1717   -1.4898   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -0.3842   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -0.5196   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.5500    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.5015    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.5829    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5942    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.4435   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -1.6703    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.4062   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.1991   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9795   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2538   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.9873   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.5679   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    1.6188    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    2.7362    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    3.7879    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    3.0068    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    2.1949    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.7818    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.1499    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -1.1985    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.0181    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -3.4128    1.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.4554    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -2.2616    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.0607    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6969    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.0943   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -2.3187   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -1.7947   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.6169   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.4954   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160   -0.4487   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.5014   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.5479   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    0.4135    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.5287    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.4888   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.3472   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.3388   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.8264   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.5193   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    2.6543   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.6124   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    4.0955    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    2.6759    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887    0.7836    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.6448    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -3.8119    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -3.2528    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.2758    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.2849    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.2780    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29  8  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl 3-O-caffeoylquinic acid	Generator
Butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid	HMDB

Chemical Formula

C₂₀H₂₆O₉

Average Molecular Weight

410.415

Monoisotopic Molecular Weight

410.15768243

IUPAC Name

butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate

Traditional Name

butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate

CAS Registry Number

132741-56-1

SMILES

CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-

InChI Key

VNLREARKISTOAD-ALCCZGGFSA-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
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034588)
Cytoplasm (HMDB: HMDB0034588)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034588)

Source

Exogenous

Exogenous (HMDB: HMDB0034588)

Food

Food (HMDB: HMDB0034588)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034588)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034588)

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
Water Solubility	1.23 g/L	ALOGPS
logP	1	ALOGPS
logP	1.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.88 m³·mol⁻¹	ChemAxon
Polarizability	41.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.669	30932474
DeepCCS	[M-H]-	200.311	30932474
DeepCCS	[M-2H]-	233.7	30932474
DeepCCS	[M+Na]+	208.929	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl 3-O-caffeoylquinate	CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	5110.5	Standard polar	33892256
Butyl 3-O-caffeoylquinate	CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	3408.7	Standard non polar	33892256
Butyl 3-O-caffeoylquinate	CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1	3494.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyl 3-O-caffeoylquinate,1TMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3575.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #2	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3482.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #3	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3511.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #4	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3498.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #5	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3500.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3466.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #10	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3431.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3481.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3416.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3431.5	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #5	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3371.0	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #6	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3379.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #7	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3456.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #8	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3374.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #9	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3382.1	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3335.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #10	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3353.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3367.8	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3408.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3339.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #5	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3367.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #6	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3397.5	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #7	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3351.0	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #8	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3302.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #9	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3322.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3363.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3289.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3313.4	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3355.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #5	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3303.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,5TMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3350.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3812.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #2	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3746.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #3	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3774.0	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #4	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3781.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #5	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3783.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3894.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #10	CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3950.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3909.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3934.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3929.5	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #5	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3871.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #6	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3864.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #7	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3867.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #8	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3897.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #9	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3891.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4062.5	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #10	CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4043.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4060.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4016.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	4054.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #5	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4051.7	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #6	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4085.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #7	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4037.0	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #8	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4029.0	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #9	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4024.6	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #1	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	4225.2	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #2	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4208.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #3	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4210.9	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #4	CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4207.3	Semi standard non polar	33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #5	CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	4179.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7219000000-690c22dc6ee5ec407cc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate GC-MS (4 TMS) - 70eV, Positive	splash10-000t-5204097000-325471ef4f9ea9d27e4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate 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 - Butyl 3-O-caffeoylquinate 10V, Positive-QTOF	splash10-03di-4987700000-4c3f0400b88b886b27cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Positive-QTOF	splash10-0bt9-7933000000-290741306b8d2cee65b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Positive-QTOF	splash10-0a6s-3910000000-4e33f01809d7c9cee028	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Negative-QTOF	splash10-0a4i-3758900000-e1c57a5b349a13da717c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Negative-QTOF	splash10-0m99-1934000000-2fda20bb1fd2b0ca48b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Negative-QTOF	splash10-01ot-1900000000-5114145a9cf879274e82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Positive-QTOF	splash10-03di-2338900000-c9e19d81ae124ce4677f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Positive-QTOF	splash10-03ec-2914000000-5d853dcee5749b930b2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Positive-QTOF	splash10-01pa-0900000000-82ddcaed709cb8549494	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Negative-QTOF	splash10-0a71-0488900000-31de27a91bac604b080c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Negative-QTOF	splash10-00bj-0974100000-9d09677ec978fa3c7157	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Negative-QTOF	splash10-007c-8932000000-88b4d46134a728bf9b56	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013104

KNApSAcK ID

Not Available

Chemspider ID

35013744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751587

PDB ID

Not Available

ChEBI ID

168635

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Butyl 3-O-caffeoylquinate (HMDB0034588)

MOL for HMDB0034588 (Butyl 3-O-caffeoylquinate)

3D MOL for HMDB0034588 (Butyl 3-O-caffeoylquinate)

3D SDF for HMDB0034588 (Butyl 3-O-caffeoylquinate)

3D-SDF for HMDB0034588 (Butyl 3-O-caffeoylquinate)

PDB for HMDB0034588 (Butyl 3-O-caffeoylquinate)

3D PDB for HMDB0034588 (Butyl 3-O-caffeoylquinate)

SMILES for HMDB0034588 (Butyl 3-O-caffeoylquinate)

INCHI for HMDB0034588 (Butyl 3-O-caffeoylquinate)

Structure for HMDB0034588 (Butyl 3-O-caffeoylquinate)

3D Structure for HMDB0034588 (Butyl 3-O-caffeoylquinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra