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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:04:55 UTC

Update Date

2021-09-26 22:54:52 UTC

HMDB ID

HMDB0246040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4,5-Tricaffeoylquinic acid

Description

3,4,5-Tricaffeoylquinic 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 3,4,5-Tricaffeoylquinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4,5-tricaffeoylquinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4,5-Tricaffeoylquinic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171511052D          

 49 52  0  0  0  0            999 V2000
    3.4862   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 23  1  4  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
M  END

HMDB0246040
     RDKit          3D
3,4,5-Tricaffeoylquinic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.5516    0.0809   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.8730   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.4568   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -0.9664    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -1.4414    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.4709    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -2.9536    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -2.3402    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9341   -2.8275    4.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830   -1.3014    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -0.7513    2.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -0.8660    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3545   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1747   -3.1335   -3.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -4.1488   -3.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.6288   -4.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.9255   -4.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -4.9660   -4.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -2.7813   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.4136   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.2938   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.3112   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.4384   -2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.1963   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -1.2342   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -1.1281    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.9665    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -0.8859    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223   -0.9694    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184   -0.8866    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -1.1299    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626   -1.2147    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -1.2051    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.3050   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.4748   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.8603   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.4284   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3124   -2.2920    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3015   -1.3391   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2862    4.4823   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9101    4.7933    4.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2448    8.8165    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    6.6478   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  3
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  6  7  1  0
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 43 75  1  0
 44 76  1  0
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 48 78  1  0
 49 79  1  0
M  END

  Mrv1533004171511052D          

 49 52  0  0  0  0            999 V2000
    3.4862   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 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
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 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246040

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)

> <INCHI_KEY>
OAFXTKGAKYAFSI-UHFFFAOYSA-N

> <FORMULA>
C34H30O15

> <MOLECULAR_WEIGHT>
678.599

> <EXACT_MASS>
678.158470266

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.73836208936713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.584990391333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.731485508053458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2681769533781075

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025237769652766

> <JCHEM_POLAR_SURFACE_AREA>
257.80999999999995

> <JCHEM_REFRACTIVITY>
170.29370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246040
     RDKit          3D
3,4,5-Tricaffeoylquinic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.5516    0.0809   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.8730   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.4568   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -0.9664    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -1.4414    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.4709    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -2.9536    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -2.3402    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9341   -2.8275    4.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830   -1.3014    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -0.7513    2.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -0.8660    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3545   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3626   -1.2147    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -1.2051    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.3050   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.4748   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.8603   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.4284   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    2.6554   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    3.9677   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    4.8596    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    4.3624    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    5.2297    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    6.5835    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    7.4082    3.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    7.0963    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    8.4667    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    6.2219    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.2920    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8332   -2.4383    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754    0.0007    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711   -0.0485    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -0.0295   -3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.4886   -4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0000   -3.9195   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -5.6725   -4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -3.5026   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.8259   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -1.4787   -3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.0861    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -1.3514   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -0.9003    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -0.7564    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -0.7676    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -1.1644    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -1.3391   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.3309   -3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    2.1673    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    4.4823   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7861    6.6478   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
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 16 21  1  0
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 22 23  1  0
 23 24  1  0
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 26 27  2  3
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 37 38  1  0
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 41 42  1  0
 42 43  2  0
 43 44  1  0
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 45 46  1  0
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 47 48  1  0
 47 49  2  0
 12  5  1  0
 36 14  1  0
 49 42  1  0
 35 28  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
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 35 71  1  0
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 41 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
 48 78  1  0
 49 79  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       6.508  -6.018   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.991  -5.750   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.464  -4.303   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.011  -5.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   36                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    7   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   21   36   37                                                  
CONECT   36   35    4                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0246040
HETATM    1  O1  UNL     1      -3.552   0.081  -2.046  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.053  -0.873  -1.451  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.758  -1.457  -0.301  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.906  -0.966   0.076  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.705  -1.441   1.190  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.275  -2.471   1.978  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.006  -2.954   3.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.217  -2.340   3.327  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.934  -2.828   4.408  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.683  -1.301   2.553  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.900  -0.751   2.893  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.921  -0.866   1.497  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.843  -1.354  -1.890  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.075  -0.891  -2.949  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.848  -1.898  -4.053  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.175  -3.134  -3.492  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.081  -4.149  -3.217  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.807  -3.629  -4.455  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.753  -2.926  -4.922  1.00  0.00           O  
HETATM   20  O7  UNL     1       0.694  -4.966  -4.892  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.541  -2.781  -2.205  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.184  -1.414  -2.244  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.089  -1.294  -1.152  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.474  -1.311  -1.297  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.918  -1.438  -2.461  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.396  -1.196  -0.192  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.698  -1.234  -0.423  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.704  -1.128   0.620  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.397  -0.967   1.951  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.404  -0.886   2.904  1.00  0.00           C  
HETATM   31  C22 UNL     1       8.722  -0.969   2.522  1.00  0.00           C  
HETATM   32  O10 UNL     1       9.718  -0.887   3.482  1.00  0.00           O  
HETATM   33  C23 UNL     1       9.047  -1.130   1.205  1.00  0.00           C  
HETATM   34  O11 UNL     1      10.363  -1.215   0.792  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.032  -1.205   0.275  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.265  -0.305  -2.449  1.00  0.00           C  
HETATM   37  O12 UNL     1      -0.113   0.475  -1.336  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.144   1.860  -1.346  1.00  0.00           C  
HETATM   39  O13 UNL     1       0.190   2.428  -2.401  1.00  0.00           O  
HETATM   40  C27 UNL     1      -0.545   2.655  -0.206  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.572   3.968  -0.292  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.957   4.860   0.785  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.276   4.362   2.024  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.665   5.230   3.044  1.00  0.00           C  
HETATM   45  C32 UNL     1      -1.741   6.584   2.855  1.00  0.00           C  
HETATM   46  O14 UNL     1      -2.135   7.408   3.899  1.00  0.00           O  
HETATM   47  C33 UNL     1      -1.422   7.096   1.617  1.00  0.00           C  
HETATM   48  O15 UNL     1      -1.481   8.467   1.364  1.00  0.00           O  
HETATM   49  C34 UNL     1      -1.038   6.222   0.613  1.00  0.00           C  
HETATM   50  H1  UNL     1      -3.312  -2.292   0.221  1.00  0.00           H  
HETATM   51  H2  UNL     1      -5.329  -0.116  -0.489  1.00  0.00           H  
HETATM   52  H3  UNL     1      -4.335  -2.955   1.779  1.00  0.00           H  
HETATM   53  H4  UNL     1      -5.648  -3.769   3.678  1.00  0.00           H  
HETATM   54  H5  UNL     1      -8.833  -2.438   4.671  1.00  0.00           H  
HETATM   55  H6  UNL     1      -9.275   0.001   2.361  1.00  0.00           H  
HETATM   56  H7  UNL     1      -7.271  -0.049   0.871  1.00  0.00           H  
HETATM   57  H8  UNL     1      -1.601  -0.030  -3.402  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.204  -1.489  -4.841  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.811  -2.192  -4.489  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.000  -3.919  -3.474  1.00  0.00           H  
HETATM   61  H12 UNL     1       0.481  -5.672  -4.187  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.366  -3.503  -2.018  1.00  0.00           H  
HETATM   63  H14 UNL     1      -0.129  -2.826  -1.328  1.00  0.00           H  
HETATM   64  H15 UNL     1       1.878  -1.479  -3.140  1.00  0.00           H  
HETATM   65  H16 UNL     1       4.039  -1.086   0.801  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.059  -1.351  -1.467  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.383  -0.900   2.248  1.00  0.00           H  
HETATM   68  H19 UNL     1       7.097  -0.756   3.944  1.00  0.00           H  
HETATM   69  H20 UNL     1       9.524  -0.768   4.470  1.00  0.00           H  
HETATM   70  H21 UNL     1      11.155  -1.164   1.415  1.00  0.00           H  
HETATM   71  H22 UNL     1       8.302  -1.339  -0.782  1.00  0.00           H  
HETATM   72  H23 UNL     1       0.586   0.331  -3.314  1.00  0.00           H  
HETATM   73  H24 UNL     1      -0.815   2.167   0.701  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.286   4.482  -1.230  1.00  0.00           H  
HETATM   75  H26 UNL     1      -1.247   3.300   2.275  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.910   4.793   4.023  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.206   8.414   3.788  1.00  0.00           H  
HETATM   78  H29 UNL     1      -1.245   8.817   0.449  1.00  0.00           H  
HETATM   79  H30 UNL     1      -0.786   6.648  -0.360  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   50
CONECT    4    5   51
CONECT    5    6    6   12
CONECT    6    7   52
CONECT    7    8    8   53
CONECT    8    9   10
CONECT    9   54
CONECT   10   11   12   12
CONECT   11   55
CONECT   12   56
CONECT   13   14
CONECT   14   15   36   57
CONECT   15   16   58   59
CONECT   16   17   18   21
CONECT   17   60
CONECT   18   19   19   20
CONECT   20   61
CONECT   21   22   62   63
CONECT   22   23   36   64
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   65
CONECT   27   28   66
CONECT   28   29   29   35
CONECT   29   30   67
CONECT   30   31   31   68
CONECT   31   32   33
CONECT   32   69
CONECT   33   34   35   35
CONECT   34   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41   73
CONECT   41   42   74
CONECT   42   43   43   49
CONECT   43   44   75
CONECT   44   45   45   76
CONECT   45   46   47
CONECT   46   77
CONECT   47   48   49   49
CONECT   48   78
CONECT   49   79
END

HMDB0246040
     RDKit          3D
3,4,5-Tricaffeoylquinic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.5516    0.0809   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.8730   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.4568   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -0.9664    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -1.4414    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.4709    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -2.9536    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -2.3402    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9341   -2.8275    4.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830   -1.3014    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -0.7513    2.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -0.8660    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3545   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8911   -2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -1.8978   -4.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -3.1335   -3.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -4.1488   -3.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.6288   -4.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.9255   -4.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -4.9660   -4.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -2.7813   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.4136   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.2938   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.3112   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.4384   -2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.1963   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -1.2342   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -1.1281    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.9665    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -0.8859    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223   -0.9694    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184   -0.8866    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -1.1299    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626   -1.2147    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -1.2051    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.3050   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.4748   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.8603   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.4284   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    2.6554   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    3.9677   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    4.8596    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    4.3624    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    5.2297    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    6.5835    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    7.4082    3.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    7.0963    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    8.4667    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    6.2219    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.2920    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287   -0.1162   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.9554    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480   -3.7691    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8332   -2.4383    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754    0.0007    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711   -0.0485    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -0.0295   -3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.4886   -4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -2.1916   -4.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -3.9195   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -5.6725   -4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -3.5026   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.8259   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -1.4787   -3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.0861    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -1.3514   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -0.9003    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -0.7564    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -0.7676    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -1.1644    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -1.3391   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.3309   -3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    2.1673    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    4.4823   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    3.2996    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    4.7933    4.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    8.4136    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    8.8165    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    6.6478   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 22 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 12  5  1  0
 36 14  1  0
 49 42  1  0
 35 28  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
 48 78  1  0
 49 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Tricaffeoylquinate	Generator
3,4,5-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₃₄H₃₀O₁₅

Average Molecular Weight

678.599

Monoisotopic Molecular Weight

678.158470266

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.48	ALOGPS
logP	4.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.29 m³·mol⁻¹	ChemAxon
Polarizability	65.74 Å³	ChemAxon
Number of Rings	4	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]+	244.262	30932474
DeepCCS	[M-H]-	242.437	30932474
DeepCCS	[M-2H]-	275.707	30932474
DeepCCS	[M+Na]+	249.868	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.5	32859911
AllCCS	[M+NH4]+	245.5	32859911
AllCCS	[M+Na]+	245.7	32859911
AllCCS	[M-H]-	234.4	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-Tricaffeoylquinic acid	OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1	10431.4	Standard polar	33892256
3,4,5-Tricaffeoylquinic acid	OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1	5607.1	Standard non polar	33892256
3,4,5-Tricaffeoylquinic acid	OC(=O)C1(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1	6541.5	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 - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Tricaffeoylquinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 6V, Negative-QTOF	splash10-0fb9-0108039000-8fa494bd74e2224b936f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 6V, Positive-QTOF	splash10-0fb9-0108039000-e14b424dc550e474b7b5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 10V, Positive-QTOF	splash10-03fr-0400109000-23504fdb81b6ff5a86d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 20V, Positive-QTOF	splash10-03e9-0900101000-61a15a8f23e3f689a5b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 40V, Positive-QTOF	splash10-008i-0900003000-0036b1a5e23879e102e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 10V, Negative-QTOF	splash10-004i-0100009000-db0ba5f629aaeca2c98c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 20V, Negative-QTOF	splash10-000j-0407910000-c714424e8ae605a0c438	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Tricaffeoylquinic acid 40V, Negative-QTOF	splash10-000i-0912223000-99c6d8c8c2202757c92c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73606072

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4,5-Tricaffeoylquinic acid (HMDB0246040)

MOL for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

3D MOL for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

3D SDF for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

3D-SDF for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

PDB for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

3D PDB for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

SMILES for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

INCHI for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

Structure for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

3D Structure for HMDB0246040 (3,4,5-Tricaffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra