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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:22 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029903

Secondary Accession Numbers

HMDB29903

Metabolite Identification

Common Name

3,5-Dicaffeoyl-4-succinoylquinic acid

Description

3,5-Dicaffeoyl-4-succinoylquinic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 3,5-Dicaffeoyl-4-succinoylquinic acid.

Structure

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


  Mrv0541 02241208572D          

 44 46  0  0  0  0            999 V2000
   -0.7123    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 38  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END

HMDB0029903
     RDKit          3D
3,5-Dicaffeoyl-4-succinoylquinic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -1.5237   -6.4666   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -5.6445   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -6.0641   -3.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -4.2583   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -4.1151   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.7619   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.9085   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.3608    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0682    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.3415    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -0.2853    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.8936    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.9529    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.9219    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.0788    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    2.2801   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.2275   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2023    2.6670   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1625    3.5392   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.9128    3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.6297    4.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.3957    5.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.8084    4.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.7836    6.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6183   -0.9823    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.4340    1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.0270    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.1493    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3883    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7784   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.4806   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    2.7130   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    3.4499   -2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9035    1.1885   -2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.9813   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6397   -4.4807   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2007   -3.4606    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1439    0.0377   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
 43 71  1  0
 44 72  1  0
M  END


  Mrv0541 02241208572D          

 44 46  0  0  0  0            999 V2000
   -0.7123    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4297    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297   -0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -3.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029903

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+

> <INCHI_KEY>
DNZQDZDGNZZGCU-BQYBEJQRSA-N

> <FORMULA>
C29H28O15

> <MOLECULAR_WEIGHT>
616.5236

> <EXACT_MASS>
616.142820226

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.60578621699291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.424218473999999

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8030610426593836

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1379866944407437

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025237549852071

> <JCHEM_POLAR_SURFACE_AREA>
254.64999999999995

> <JCHEM_REFRACTIVITY>
146.80900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029903
     RDKit          3D
3,5-Dicaffeoyl-4-succinoylquinic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -1.5237   -6.4666   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -5.6445   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -6.0641   -3.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -4.2583   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -4.1151   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.7619   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.9085   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.3608    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0682    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.3415    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -0.2853    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.8936    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.9529    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.9219    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.0788    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    2.2801   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.2275   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.4033   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    2.6670   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4489    2.8714   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849    3.7285   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    5.0049   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    3.5392   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.9128    3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.6297    4.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.3957    5.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.8084    4.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.7836    6.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -3.0111    4.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.1246    3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.9823    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.4340    1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.0270    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.1493    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3883    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7784   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.4806   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    2.7130   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    3.4499   -2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    2.9242   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558    3.7109   -3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    1.6947   -2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    1.1885   -2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.9813   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -5.3830   -4.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -3.5348   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -4.1009   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -4.8059   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -4.4807   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.4859    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.7156    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.0252    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.9874    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    0.2204   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    0.5613   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0144    2.0662   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7029    5.1829   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    4.3906   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.0036    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -0.4024    4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.2816    4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -3.4606    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    0.9597    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.2290    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.9856    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.8930   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.2329   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    3.1243   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    4.3946   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    3.5150   -4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149    1.7095   -3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    0.0377   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 31  9  1  0
 44 37  1  0
 23 16  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
 10 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
 43 71  1  0
 44 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.330   2.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.330   1.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.003   0.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332   1.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.332   2.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.003   3.669   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.767   5.004   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.773   5.004   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.313   5.004   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.003   6.338   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.003  -0.948   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   0.592   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.002   1.362   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.002   2.902   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.336   0.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.671   1.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.006   0.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.006  -0.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.338  -1.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.667  -0.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.667   0.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.338   1.362   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.002   1.362   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.002  -1.718   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.664   0.592   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.999   1.362   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.999   2.902   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.334   0.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   1.362   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.003   0.592   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.338   1.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.670   0.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.670  -0.948   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.338  -1.718   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.003  -0.948   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.002   1.362   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -12.002  -1.718   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.332  -1.718   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.332  -3.258   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -4.028   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -5.568   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -0.948   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.002  -6.338   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.332  -6.338   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   38                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   17   21                                                       
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38   11   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   43   44                                                  
CONECT   42   38                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0029903
HETATM    1  O1  UNL     1      -1.524  -6.467  -1.575  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.380  -5.645  -2.505  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.627  -6.064  -3.798  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.953  -4.258  -2.205  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.771  -4.115  -0.734  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.343  -2.762  -0.323  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.183  -1.908  -1.229  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.106  -2.361   0.958  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.302  -1.068   1.326  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.719  -0.342   2.161  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.988  -0.285   1.539  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.605   0.894   1.137  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.948   1.953   1.363  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.915   0.922   0.498  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.434   2.079   0.143  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.712   2.280  -0.495  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.531   1.228  -0.799  1.00  0.00           C  
HETATM   18  C12 UNL     1      -7.769   1.403  -1.415  1.00  0.00           C  
HETATM   19  C13 UNL     1      -8.202   2.667  -1.737  1.00  0.00           C  
HETATM   20  O7  UNL     1      -9.449   2.871  -2.359  1.00  0.00           O  
HETATM   21  C14 UNL     1      -7.385   3.729  -1.435  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.815   5.005  -1.757  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.163   3.539  -0.825  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.763  -0.913   3.539  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.546  -0.630   4.230  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.354   0.396   5.180  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.041  -1.808   4.984  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.227  -1.784   6.230  1.00  0.00           O  
HETATM   29  O11 UNL     1       1.330  -3.011   4.358  1.00  0.00           O  
HETATM   30  C19 UNL     1       1.531  -0.125   3.232  1.00  0.00           C  
HETATM   31  C20 UNL     1       1.618  -0.982   1.991  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.637  -0.434   1.175  1.00  0.00           O  
HETATM   33  C21 UNL     1       3.843  -1.027   0.898  1.00  0.00           C  
HETATM   34  O13 UNL     1       4.068  -2.149   1.408  1.00  0.00           O  
HETATM   35  C22 UNL     1       4.857  -0.388   0.034  1.00  0.00           C  
HETATM   36  C23 UNL     1       4.647   0.778  -0.509  1.00  0.00           C  
HETATM   37  C24 UNL     1       5.579   1.481  -1.367  1.00  0.00           C  
HETATM   38  C25 UNL     1       5.227   2.713  -1.876  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.034   3.450  -2.691  1.00  0.00           C  
HETATM   40  C27 UNL     1       7.284   2.924  -3.025  1.00  0.00           C  
HETATM   41  O14 UNL     1       8.056   3.711  -3.849  1.00  0.00           O  
HETATM   42  C28 UNL     1       7.666   1.695  -2.532  1.00  0.00           C  
HETATM   43  O15 UNL     1       8.904   1.188  -2.871  1.00  0.00           O  
HETATM   44  C29 UNL     1       6.794   0.981  -1.698  1.00  0.00           C  
HETATM   45  H1  UNL     1      -1.943  -5.383  -4.471  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.711  -3.535  -2.599  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.007  -4.101  -2.775  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.074  -4.806  -0.440  1.00  0.00           H  
HETATM   49  H5  UNL     1      -1.640  -4.481  -0.151  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.377  -0.486   0.360  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.389   0.716   2.235  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.468   0.025   0.308  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.837   2.987   0.353  1.00  0.00           H  
HETATM   54  H10 UNL     1      -6.246   0.220  -0.571  1.00  0.00           H  
HETATM   55  H11 UNL     1      -8.407   0.561  -1.649  1.00  0.00           H  
HETATM   56  H12 UNL     1     -10.014   2.066  -2.563  1.00  0.00           H  
HETATM   57  H13 UNL     1      -8.703   5.183  -2.203  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.510   4.391  -0.585  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.962  -2.004   3.449  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.564  -0.402   4.127  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.467   1.282   4.793  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.201  -3.461   4.600  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.455   0.960   3.019  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.550  -0.229   3.721  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.971  -1.986   2.369  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.784  -0.893  -0.150  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.671   1.233  -0.271  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.243   3.124  -1.612  1.00  0.00           H  
HETATM   69  H25 UNL     1       5.717   4.395  -3.057  1.00  0.00           H  
HETATM   70  H26 UNL     1       8.972   3.515  -4.199  1.00  0.00           H  
HETATM   71  H27 UNL     1       9.515   1.710  -3.467  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.144   0.038  -1.348  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   31   50
CONECT   10   11   24   51
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   52
CONECT   15   16   53
CONECT   16   17   17   23
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   21
CONECT   20   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   58
CONECT   24   25   59   60
CONECT   25   26   27   30
CONECT   26   61
CONECT   27   28   28   29
CONECT   29   62
CONECT   30   31   63   64
CONECT   31   32   65
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   66
CONECT   36   37   67
CONECT   37   38   38   44
CONECT   38   39   68
CONECT   39   40   40   69
CONECT   40   41   42
CONECT   41   70
CONECT   42   43   44   44
CONECT   43   71
CONECT   44   72
END

HMDB0029903
     RDKit          3D
3,5-Dicaffeoyl-4-succinoylquinic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -1.5237   -6.4666   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -5.6445   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -6.0641   -3.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -4.2583   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -4.1151   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.7619   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.9085   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.3608    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0682    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.3415    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -0.2853    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.8936    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.9529    1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.9219    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    2.0788    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    2.2801   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.2275   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.4033   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    2.6670   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4489    2.8714   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849    3.7285   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    5.0049   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    3.5392   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.9128    3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.6297    4.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.3957    5.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.8084    4.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.7836    6.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -3.0111    4.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.1246    3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.9823    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.4340    1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.0270    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.1493    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3883    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7784   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.4806   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    2.7130   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    3.4499   -2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    2.9242   -3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558    3.7109   -3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    1.6947   -2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    1.1885   -2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.9813   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -5.3830   -4.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -3.5348   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -4.1009   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -4.8059   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -4.4807   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.4859    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.7156    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.0252    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.9874    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    0.2204   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    0.5613   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0144    2.0662   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7029    5.1829   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    4.3906   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.0036    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -0.4024    4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.2816    4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -3.4606    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    0.9597    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.2290    3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.9856    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.8930   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.2329   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    3.1243   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    4.3946   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    3.5150   -4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149    1.7095   -3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    0.0377   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 31  9  1  0
 44 37  1  0
 23 16  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
 10 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
 43 71  1  0
 44 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dicaffeoyl-4-succinoylquinate	Generator
4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₂₉H₂₈O₁₅

Average Molecular Weight

616.5236

Monoisotopic Molecular Weight

616.142820226

IUPAC Name

4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

Traditional Name

4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

CAS Registry Number

179761-31-0

SMILES

OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+

InChI Key

DNZQDZDGNZZGCU-BQYBEJQRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Quinic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Catechol
Styrene
Cyclohexanol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Hydroxy acid
Fatty acyl
Monocyclic benzene moiety
Cyclitol or derivatives
Alpha-hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029903)
Cytoplasm (HMDB: HMDB0029903)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029903)

Source

Endogenous

Endogenous (HMDB: HMDB0029903)

Plant

Plant (HMDB: HMDB0029903)

Exogenous

Food

Food (HMDB: HMDB0029903)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029903)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	837.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	146.81 m³·mol⁻¹	ChemAxon
Polarizability	58.61 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]+	227.267	30932474
DeepCCS	[M-H]-	225.442	30932474
DeepCCS	[M-2H]-	258.684	30932474
DeepCCS	[M+Na]+	232.873	30932474
AllCCS	[M+H]+	231.0	32859911
AllCCS	[M+H-H2O]+	230.0	32859911
AllCCS	[M+NH4]+	231.8	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	226.4	32859911
AllCCS	[M+Na-2H]-	228.4	32859911
AllCCS	[M+HCOO]-	230.7	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.	4.62 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4132 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1955.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	133.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	565.3 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	406.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	450.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	866.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.8 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	1468.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	136.7 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	284.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dicaffeoyl-4-succinoylquinic acid	OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1	8853.1	Standard polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid	OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1	4530.7	Standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid	OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1	5524.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dicaffeoyl-4-succinoylquinic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5682.4	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1(C(=O)O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5706.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5690.6	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5689.3	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5601.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	5543.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)C=C1O	5540.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O[Si](C)(C)C	5635.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	5466.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5540.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	5551.4	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5582.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O[Si](C)(C)C)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5443.1	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5579.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5590.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5592.1	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	5456.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5538.2	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	5291.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	5394.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	5401.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5364.4	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)C=C1O	5368.1	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O[Si](C)(C)C	5501.2	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5372.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	5222.1	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	5229.4	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	5383.4	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)C=C1O	5410.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	5298.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5410.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	5240.1	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	5393.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O[Si](C)(C)C)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	5257.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5451.6	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	5306.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	5404.2	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O[Si](C)(C)C)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	5268.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5389.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5956.6	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5923.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5918.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5928.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5878.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6018.0	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)CCC(=O)O)C=C1O	5989.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O[Si](C)(C)C(C)(C)C	6061.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5939.7	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	5992.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	6029.2	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	6023.8	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)CC1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5940.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	6013.5	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5994.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2OC(=O)CCC(=O)O)=CC=C1O	6005.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(OC(=O)CCC(=O)O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5925.9	Semi standard non polar	33892256
3,5-Dicaffeoyl-4-succinoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)CCC(=O)O)C=C1O	5982.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-5712690000-75b842675d660af29eaa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7542249000-a25e9b18ab022b0f9cf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	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 - 3,5-Dicaffeoyl-4-succinoylquinic acid 10V, Positive-QTOF	splash10-0hft-0400492000-993f1652ef44b56d90b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 20V, Positive-QTOF	splash10-0ika-3902670000-f62f0c1591fcb2888b3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 40V, Positive-QTOF	splash10-0r09-5928730000-107d8cc213c15e5b14a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 10V, Negative-QTOF	splash10-01b9-1400494000-e92bb7ca79997ad322dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 20V, Negative-QTOF	splash10-01b9-2802970000-5aa234b31865140ce394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 40V, Negative-QTOF	splash10-0300-6912300000-6d707d3156f106f58149	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 10V, Negative-QTOF	splash10-014i-1300449000-49e5f2c37455d191e4dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 20V, Negative-QTOF	splash10-00xu-3129300000-5436267dfbc17cc82196	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 40V, Negative-QTOF	splash10-0ab9-9200020000-2113da377671787a9eb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 10V, Positive-QTOF	splash10-03xs-0800394000-6e7ec01c401cf16bf3fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 20V, Positive-QTOF	splash10-03dr-0901110000-4c0e224f214a65d948bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid 40V, Positive-QTOF	splash10-01p9-1900140000-0ed1bc3983dbb94c8926	2021-09-24	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

FDB001153

KNApSAcK ID

C00054557

Chemspider ID

8779222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10603854

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812101

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 3,5-Dicaffeoyl-4-succinoylquinic acid (HMDB0029903)

MOL for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

3D MOL for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

3D SDF for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

3D-SDF for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

PDB for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

3D PDB for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

SMILES for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

INCHI for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

Structure for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

3D Structure for HMDB0029903 (3,5-Dicaffeoyl-4-succinoylquinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra