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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:33:37 UTC

Update Date

2022-03-07 02:57:06 UTC

HMDB ID

HMDB0041641

Secondary Accession Numbers

HMDB41641

Metabolite Identification

Common Name

1,5-Diferuloylquinic acid

Description

1,5-Diferuloylquinic acid 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. Based on a literature review very few articles have been published on 1,5-Diferuloylquinic acid.

Structure

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


  Mrv0541 02271201322D          

 39 41  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0041641
     RDKit          3D
1,5-Diferuloylquinic acid
 67 69  0  0  0  0  0  0  0  0999 V2000
    9.3951    3.0555    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937    1.6661    1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.7341    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.1708    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.2973    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8507    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.1060   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.7122   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    1.9492   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0103   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6456   -1.9741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3749    0.4277   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.5136   -1.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7038    0.0044   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.2673   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.0882   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.6626    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.8391    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.1912    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -2.4337    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -2.7340    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438   -1.8164    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2304   -2.1182    3.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0081   -0.5665    2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    0.3708    2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9959    1.9509   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7398   -0.1949   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.5554   -3.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5359   -0.5637   -5.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.3418   -3.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8767   -0.3484   -3.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -1.0378    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -1.5076    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   -0.6093    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -1.0746    2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827    3.5778    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    3.2900    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    3.4117    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.2526    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.9503   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.9644   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.7316   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3137    0.4554   -3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9683   -1.7496    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -2.5926    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519   -0.4248    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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  6  7  2  0
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 37 66  1  0
 39 67  1  0
M  END


  Mrv0541 02271201322D          

 39 41  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041641

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1

> <INCHI_KEY>
YSOVEZGZSWEECD-HPMQQOSDSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.504

> <EXACT_MASS>
544.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40234781549908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.450018428666666

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566612205114492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1777809585146306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
135.72879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041641
     RDKit          3D
1,5-Diferuloylquinic acid
 67 69  0  0  0  0  0  0  0  0999 V2000
    9.3951    3.0555    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937    1.6661    1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.7341    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.1708    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.2973    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8507    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.1060   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.7122   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    1.9492   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0103   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6456   -1.9741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3749    0.4277   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.5136   -1.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7038    0.0044   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.2673   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.0882   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.6626    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.8391    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.1912    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -2.4337    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -2.7340    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438   -1.8164    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2304   -2.1182    3.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0081   -0.5665    2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    0.3708    2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    1.6649    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -0.2665    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.9509   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    2.6469   -2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    2.5020   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.1949   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.5554   -3.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5359   -0.5637   -5.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.3418   -3.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8767   -0.3484   -3.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -1.0378    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -1.5076    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   -0.6093    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -1.0746    2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827    3.5778    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    3.2900    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    3.4117    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.2526    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.9503   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.9644   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.7316   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.4853   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.2445   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -2.6717    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.1755    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -3.2243    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -3.7216    3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -3.0486    4.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    2.2397    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8668    2.1984    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7170    1.5310    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523    0.7204    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    2.1548   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.4554   -3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -1.1254   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.6141   -3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.1858   -5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.2648   -4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.2861   -4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -1.7496    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -2.5926    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519   -0.4248    2.5799 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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 13 28  1  0
 28 29  2  0
 28 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 27 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  1
 33 62  1  0
 34 63  1  6
 35 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      13.533 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.200  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.200  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.866  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.856  -5.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.532  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.532  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.199 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.865  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.865  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.531 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.198  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.864 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.530  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.197 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.197 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.137 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.530 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.864 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.866 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.876  -5.750   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.359  -6.018   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.403  -4.303   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.866 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.626  -4.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.856  -3.083   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.166  -4.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.936  -3.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.476  -3.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.246  -1.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.786  -1.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.556  -3.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.096  -3.083   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.786  -4.417   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.556  -5.750   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.246  -4.417   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.137  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.786  -7.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.471 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   21                                             
CONECT    5    4   25                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    7    2   24                                                  
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   38                                                       
CONECT   36   34   29                                                       
CONECT   37   15   39                                                       
CONECT   38   35                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0041641
HETATM    1  C1  UNL     1       9.395   3.055   1.851  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.594   1.666   1.986  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.638   0.734   1.580  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.462   1.171   1.030  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.461   0.297   0.600  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.253   0.851   0.030  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.258   0.106  -0.399  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.052   0.712  -0.971  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.994   1.949  -1.039  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.989  -0.010  -1.432  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.854   0.646  -1.974  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.375   0.428  -1.146  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.678   0.514  -1.875  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.704   0.004  -1.030  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.748  -1.267  -0.553  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.851  -2.088  -0.848  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.875  -1.663   0.325  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.821  -0.839   0.640  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.938  -1.191   1.496  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.070  -2.434   2.067  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.161  -2.734   2.879  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.144  -1.816   3.144  1.00  0.00           C  
HETATM   23  O6  UNL     1      -9.230  -2.118   3.954  1.00  0.00           O  
HETATM   24  C18 UNL     1      -8.008  -0.567   2.567  1.00  0.00           C  
HETATM   25  O7  UNL     1      -9.003   0.371   2.831  1.00  0.00           O  
HETATM   26  C19 UNL     1      -8.890   1.665   2.239  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.947  -0.267   1.775  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.996   1.951  -2.089  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.244   2.647  -2.798  1.00  0.00           O  
HETATM   30  O9  UNL     1      -3.117   2.502  -1.503  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.740  -0.195  -3.190  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.432  -0.555  -3.769  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.536  -0.564  -5.183  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.697   0.342  -3.442  1.00  0.00           C  
HETATM   35  O11 UNL     1       1.877  -0.348  -3.830  1.00  0.00           O  
HETATM   36  C25 UNL     1       6.719  -1.038   0.760  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.913  -1.508   1.320  1.00  0.00           C  
HETATM   38  C27 UNL     1       8.858  -0.609   1.723  1.00  0.00           C  
HETATM   39  O12 UNL     1      10.041  -1.075   2.277  1.00  0.00           O  
HETATM   40  H1  UNL     1      10.183   3.578   2.468  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.552   3.290   0.763  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.424   3.412   2.197  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.279   2.253   0.913  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.154   1.950  -0.050  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.341  -0.964  -0.326  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.073   1.732  -1.911  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.298  -0.485  -0.505  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.463   1.245  -0.348  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.889  -2.672   0.700  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.789   0.176   0.250  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.344  -3.224   1.916  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.255  -3.722   3.325  1.00  0.00           H  
HETATM   53  H14 UNL     1      -9.284  -3.049   4.351  1.00  0.00           H  
HETATM   54  H15 UNL     1      -8.039   2.240   2.650  1.00  0.00           H  
HETATM   55  H16 UNL     1      -9.867   2.198   2.345  1.00  0.00           H  
HETATM   56  H17 UNL     1      -8.717   1.531   1.138  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.852   0.720   1.326  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.385   2.155  -0.590  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.314   0.455  -3.900  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.376  -1.125  -3.137  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.119  -1.614  -3.530  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.081  -1.186  -5.599  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.720   1.265  -4.057  1.00  0.00           H  
HETATM   64  H25 UNL     1       1.894  -0.286  -4.814  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.968  -1.750   0.442  1.00  0.00           H  
HETATM   66  H27 UNL     1       8.023  -2.593   1.404  1.00  0.00           H  
HETATM   67  H28 UNL     1      10.752  -0.425   2.580  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   34   46
CONECT   12   13   47   48
CONECT   13   14   28   31
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   49
CONECT   18   19   50
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   54   55   56
CONECT   27   57
CONECT   28   29   29   30
CONECT   30   58
CONECT   31   32   59   60
CONECT   32   33   34   61
CONECT   33   62
CONECT   34   35   63
CONECT   35   64
CONECT   36   37   65
CONECT   37   38   38   66
CONECT   38   39
CONECT   39   67
END

HMDB0041641
     RDKit          3D
1,5-Diferuloylquinic acid
 67 69  0  0  0  0  0  0  0  0999 V2000
    9.3951    3.0555    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937    1.6661    1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.7341    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.1708    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.2973    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8507    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.1060   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.7122   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    1.9492   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0103   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.6456   -1.9741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3749    0.4277   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.5136   -1.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7038    0.0044   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.2673   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.0882   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.6626    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.8391    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.1912    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -2.4337    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -2.7340    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438   -1.8164    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2304   -2.1182    3.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0081   -0.5665    2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    0.3708    2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8899    1.6649    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -0.2665    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.9509   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    2.6469   -2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    2.5020   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.1949   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.5554   -3.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5359   -0.5637   -5.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.3418   -3.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8767   -0.3484   -3.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -1.0378    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -1.5076    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   -0.6093    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -1.0746    2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827    3.5778    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    3.2900    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    3.4117    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.2526    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.9503   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.9644   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.7316   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.4853   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.2445   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -2.6717    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.1755    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -3.2243    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -3.7216    3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -3.0486    4.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    2.2397    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8668    2.1984    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7170    1.5310    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523    0.7204    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    2.1548   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    0.4554   -3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -1.1254   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.6141   -3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.1858   -5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.2648   -4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.2861   -4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -1.7496    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -2.5926    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519   -0.4248    2.5799 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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 13 28  1  0
 28 29  2  0
 28 30  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 34 11  1  0
 27 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
 11 46  1  6
 12 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  1
 33 62  1  0
 34 63  1  6
 35 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5-Diferuloylquinate	Generator
(1R,3R,4S,5R)-3,4-Dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate	HMDB

Chemical Formula

C₂₇H₂₈O₁₂

Average Molecular Weight

544.504

Monoisotopic Molecular Weight

544.15807636

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1

InChI Key

YSOVEZGZSWEECD-HPMQQOSDSA-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
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Cyclohexanol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041641)
Cell membrane (HMDB: HMDB0041641)

Source

Exogenous

Exogenous (HMDB: HMDB0041641)

Food

Food (HMDB: HMDB0041641)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041641)

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	0.058 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	54.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.419	30932474
DeepCCS	[M-H]-	210.594	30932474
DeepCCS	[M-2H]-	244.036	30932474
DeepCCS	[M+Na]+	218.038	30932474
AllCCS	[M+H]+	225.1	32859911
AllCCS	[M+H-H2O]+	223.6	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.8	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.22 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6354 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2193.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	529.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	411.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	253.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	957.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1251.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	51.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5-Diferuloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O	7830.3	Standard polar	33892256
1,5-Diferuloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O	4443.7	Standard non polar	33892256
1,5-Diferuloylquinic acid	COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O	4953.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-Diferuloylquinic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4660.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4678.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O	4735.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4641.2	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	4735.6	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4606.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4561.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4502.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4573.2	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4606.4	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4624.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4512.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O	4624.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O	4561.0	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4650.1	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4462.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4508.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4531.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4570.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4398.4	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4462.6	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4531.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4476.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4591.2	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O	4476.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4395.8	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4430.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4517.1	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4395.0	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4444.6	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	4934.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4948.0	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O	4985.3	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4939.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	4985.3	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5124.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	5102.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5069.3	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5102.2	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5124.4	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5135.3	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5085.5	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O	5135.1	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O	5101.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5142.2	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5217.3	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5257.9	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5260.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5285.1	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5199.0	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5217.1	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5260.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5227.7	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5301.4	Semi standard non polar	33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O	5227.6	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 - 1,5-Diferuloylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9483010000-565df63fd950e713e797	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3943205000-ff4b9d46d648a372a0d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS ("1,5-Diferuloylquinic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-14	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 - 1,5-Diferuloylquinic acid 10V, Positive-QTOF	splash10-0fba-0607090000-9b0761d84d8ac7a2403a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOF	splash10-0fvr-0907130000-505d37436291fc64e44d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOF	splash10-004u-0902100000-eab074def7f0eaac9f33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOF	splash10-00kf-0317490000-0985c82e8c51b9f26204	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOF	splash10-00tg-0719430000-3cca78bda6586ca0f9ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOF	splash10-0096-0914000000-aa716a9f58e2a0297bf0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Positive-QTOF	splash10-004j-0902160000-3017abdaa14326b09905	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOF	splash10-002b-0900010000-dc40d2e292574d7e4437	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOF	splash10-002k-1900100000-4f49d86a235bd9d2f109	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOF	splash10-004i-0900020000-a83e5c1ea67d7ad912f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOF	splash10-001i-0904110000-a82c365f6122946c6562	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOF	splash10-001i-0901000000-c9c6b215956ca823e418	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB029796

KNApSAcK ID

Not Available

Chemspider ID

30777583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753172

PDB ID

Not Available

ChEBI ID

Not Available

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 1,5-Diferuloylquinic acid (HMDB0041641)

MOL for HMDB0041641 (1,5-Diferuloylquinic acid)

3D MOL for HMDB0041641 (1,5-Diferuloylquinic acid)

3D SDF for HMDB0041641 (1,5-Diferuloylquinic acid)

3D-SDF for HMDB0041641 (1,5-Diferuloylquinic acid)

PDB for HMDB0041641 (1,5-Diferuloylquinic acid)

3D PDB for HMDB0041641 (1,5-Diferuloylquinic acid)

SMILES for HMDB0041641 (1,5-Diferuloylquinic acid)

INCHI for HMDB0041641 (1,5-Diferuloylquinic acid)

Structure for HMDB0041641 (1,5-Diferuloylquinic acid)

3D Structure for HMDB0041641 (1,5-Diferuloylquinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra