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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:51 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039905

Secondary Accession Numbers

HMDB39905

Metabolite Identification

Common Name

Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]

Description

Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 05061311292D          

 59 64  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 24  8  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 38 33  1  0  0  0  0
 39 16  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  2  0  0  0  0
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 43 26  1  0  0  0  0
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 51 36  1  0  0  0  0
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 58 38  1  0  0  0  0
 59 34  1  0  0  0  0
 59 38  1  0  0  0  0
M  END

HMDB0039905
     RDKit          3D
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
   -6.7580    2.3549   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    2.5562   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    2.2914   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698    1.6763   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    1.3888    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    0.6890    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    0.4236    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -0.2499    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -0.4994    4.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -0.6400    2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.3068    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -1.5929    4.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.6767    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.3945    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -1.7494    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -2.5159    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.6042   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -4.5793    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -5.6160   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -6.6271   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -5.4619   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -4.1375    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -4.3504    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.7370    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9028   -1.6766   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.5002   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.0265   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.2492   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.4740   -4.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3569   -0.3403   -3.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.4181   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.5618   -3.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -1.7758   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.8916   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.8083   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.2851   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.5196    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.2712    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    1.6251    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    1.8043    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6027    3.8149    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    4.8370    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    4.9643    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694    5.9727    2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3731    3.2573   -2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    3.1978   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    1.4310   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    2.3229   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    1.3896   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    0.7321    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -2.0783    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.1973    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -3.0207    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -5.1218    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -4.6978   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9236   -4.4455    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3425   -0.0061   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.2017   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6952    5.5442    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2849    3.5256   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 18 19  1  0
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 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
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M  END


  Mrv0541 05061311292D          

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M  END
> <DATABASE_ID>
HMDB0039905

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+

> <INCHI_KEY>
NBUOZEVVFWDVHF-VMPITWQZSA-N

> <FORMULA>
C38H36O21

> <MOLECULAR_WEIGHT>
828.6798

> <EXACT_MASS>
828.174908214

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
79.46776042204266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.723317335666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.241647615859952

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6071284279593145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7327106078170127

> <JCHEM_POLAR_SURFACE_AREA>
324.19000000000005

> <JCHEM_REFRACTIVITY>
191.6814000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039905
     RDKit          3D
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
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   -8.2081    2.2914   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698    1.6763   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    1.3888    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3677   -4.6978   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -4.8819    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -4.4455    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.3285    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.7580    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8861    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.1839    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.6812   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.0061   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.2017   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -3.0720   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -2.8024   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -1.0149   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -1.3842    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.3262   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    1.0845    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    3.7915   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    5.5442    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3063    6.6288    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5608    4.1515    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    2.3114    3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.4813   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0141    1.5465    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3936    2.8207    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    2.8254    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2234    1.3236    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2849    3.5256   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 59 95  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   53                                                            
CONECT    3    6   14                                                       
CONECT    4    7   14                                                       
CONECT    5    8   14                                                       
CONECT    6    3   16                                                       
CONECT    7    4   16                                                       
CONECT    8    5   24                                                       
CONECT    9   15   22                                                       
CONECT   10   15   23                                                       
CONECT   11   17   18                                                       
CONECT   12   17   21                                                       
CONECT   13   19   20                                                       
CONECT   14    3    4    5                                                  
CONECT   15    9   10   20                                                  
CONECT   16    6    7   39                                                  
CONECT   17   11   12   54                                                  
CONECT   18   11   25   40                                                  
CONECT   19   13   25   41                                                  
CONECT   20   13   15   55                                                  
CONECT   21   12   25   55                                                  
CONECT   22    9   26   52                                                  
CONECT   23   10   26   53                                                  
CONECT   24    8   42   56                                                  
CONECT   25   18   19   21                                                  
CONECT   26   22   23   43                                                  
CONECT   27   29   32   44                                                  
CONECT   28   30   31   45                                                  
CONECT   29   27   33   46                                                  
CONECT   30   28   34   47                                                  
CONECT   31   28   35   57                                                  
CONECT   32   27   36   58                                                  
CONECT   33   29   38   56                                                  
CONECT   34   30   37   59                                                  
CONECT   35   31   48   49                                                  
CONECT   36   32   50   51                                                  
CONECT   37   34   54   57                                                  
CONECT   38   33   58   59                                                  
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   24                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   35                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   36                                                            
CONECT   52    1   22                                                       
CONECT   53    2   23                                                       
CONECT   54   17   37                                                       
CONECT   55   20   21                                                       
CONECT   56   24   33                                                       
CONECT   57   31   37                                                       
CONECT   58   32   38                                                       
CONECT   59   34   38                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0039905
HETATM    1  C1  UNL     1      -6.758   2.355  -4.133  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.899   2.556  -3.414  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.208   2.291  -2.110  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.270   1.676  -1.303  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.523   1.389   0.024  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.524   0.689   0.839  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.712   0.424   2.162  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.725  -0.250   2.891  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.896  -0.499   4.123  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.569  -0.640   2.262  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.555  -1.307   2.885  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.718  -1.593   4.245  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.418  -1.677   2.188  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.256  -1.394   0.850  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.151  -1.749   0.125  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.079  -2.516   0.521  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.175  -3.604  -0.328  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.878  -4.579   0.346  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.324  -5.616  -0.636  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.988  -6.627  -0.251  1.00  0.00           O  
HETATM   21  O7  UNL     1       1.003  -5.462  -1.978  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.956  -4.138   1.248  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.185  -4.350   0.567  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.953  -2.737   1.720  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.154  -2.673   2.866  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.227  -1.821   0.704  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.903  -1.677  -0.430  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.586  -0.500  -0.714  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.137   0.026  -1.866  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.741  -0.249  -3.043  1.00  0.00           C  
HETATM   31  C20 UNL     1       1.663  -0.474  -4.055  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.962  -0.783  -5.231  1.00  0.00           O  
HETATM   33  O13 UNL     1       0.357  -0.340  -3.689  1.00  0.00           O  
HETATM   34  C21 UNL     1       3.670  -1.418  -3.106  1.00  0.00           C  
HETATM   35  O14 UNL     1       2.987  -2.562  -3.587  1.00  0.00           O  
HETATM   36  C22 UNL     1       4.378  -1.776  -1.852  1.00  0.00           C  
HETATM   37  O15 UNL     1       5.750  -1.892  -1.960  1.00  0.00           O  
HETATM   38  C23 UNL     1       4.085  -0.808  -0.716  1.00  0.00           C  
HETATM   39  O16 UNL     1       4.938   0.285  -0.669  1.00  0.00           O  
HETATM   40  C24 UNL     1       5.741   0.520   0.457  1.00  0.00           C  
HETATM   41  O17 UNL     1       5.623  -0.271   1.385  1.00  0.00           O  
HETATM   42  C25 UNL     1       6.674   1.625   0.555  1.00  0.00           C  
HETATM   43  C26 UNL     1       7.397   1.804   1.630  1.00  0.00           C  
HETATM   44  C27 UNL     1       8.350   2.896   1.775  1.00  0.00           C  
HETATM   45  C28 UNL     1       8.603   3.815   0.811  1.00  0.00           C  
HETATM   46  C29 UNL     1       9.530   4.837   0.985  1.00  0.00           C  
HETATM   47  C30 UNL     1      10.237   4.964   2.152  1.00  0.00           C  
HETATM   48  O18 UNL     1      11.169   5.973   2.360  1.00  0.00           O  
HETATM   49  C31 UNL     1       9.996   4.034   3.162  1.00  0.00           C  
HETATM   50  C32 UNL     1       9.067   3.019   2.971  1.00  0.00           C  
HETATM   51  C33 UNL     1      -3.311  -0.712   0.247  1.00  0.00           C  
HETATM   52  C34 UNL     1      -4.455  -0.334   0.922  1.00  0.00           C  
HETATM   53  O19 UNL     1      -5.400   0.301   0.264  1.00  0.00           O  
HETATM   54  C35 UNL     1      -8.758   1.745   0.510  1.00  0.00           C  
HETATM   55  C36 UNL     1      -9.728   2.369  -0.284  1.00  0.00           C  
HETATM   56  O20 UNL     1     -10.953   2.699   0.276  1.00  0.00           O  
HETATM   57  C37 UNL     1     -11.212   2.404   1.649  1.00  0.00           C  
HETATM   58  C38 UNL     1      -9.440   2.634  -1.590  1.00  0.00           C  
HETATM   59  O21 UNL     1     -10.373   3.257  -2.438  1.00  0.00           O  
HETATM   60  H1  UNL     1      -6.518   3.198  -4.842  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.795   1.431  -4.780  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.860   2.323  -3.449  1.00  0.00           H  
HETATM   63  H4  UNL     1      -6.278   1.390  -1.678  1.00  0.00           H  
HETATM   64  H5  UNL     1      -7.628   0.732   2.668  1.00  0.00           H  
HETATM   65  H6  UNL     1      -2.942  -2.078   4.696  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.646  -2.197   2.729  1.00  0.00           H  
HETATM   67  H8  UNL     1      -0.390  -3.021   1.494  1.00  0.00           H  
HETATM   68  H9  UNL     1       0.096  -5.122   0.959  1.00  0.00           H  
HETATM   69  H10 UNL     1       1.368  -4.698  -2.550  1.00  0.00           H  
HETATM   70  H11 UNL     1       2.028  -4.882   2.101  1.00  0.00           H  
HETATM   71  H12 UNL     1       3.924  -4.446   1.227  1.00  0.00           H  
HETATM   72  H13 UNL     1       2.923  -2.328   1.999  1.00  0.00           H  
HETATM   73  H14 UNL     1       1.184  -1.758   3.219  1.00  0.00           H  
HETATM   74  H15 UNL     1       1.059  -0.886   1.301  1.00  0.00           H  
HETATM   75  H16 UNL     1       2.419   0.184   0.122  1.00  0.00           H  
HETATM   76  H17 UNL     1       3.265   0.681  -3.436  1.00  0.00           H  
HETATM   77  H18 UNL     1      -0.343  -0.006  -4.329  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.443  -1.202  -3.889  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.507  -3.072  -4.226  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.018  -2.802  -1.529  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.153  -1.015  -1.746  1.00  0.00           H  
HETATM   82  H23 UNL     1       4.234  -1.384   0.217  1.00  0.00           H  
HETATM   83  H24 UNL     1       6.797   2.326  -0.257  1.00  0.00           H  
HETATM   84  H25 UNL     1       7.262   1.085   2.452  1.00  0.00           H  
HETATM   85  H26 UNL     1       8.092   3.792  -0.138  1.00  0.00           H  
HETATM   86  H27 UNL     1       9.695   5.544   0.191  1.00  0.00           H  
HETATM   87  H28 UNL     1      11.306   6.629   1.581  1.00  0.00           H  
HETATM   88  H29 UNL     1      10.561   4.151   4.071  1.00  0.00           H  
HETATM   89  H30 UNL     1       8.887   2.311   3.758  1.00  0.00           H  
HETATM   90  H31 UNL     1      -3.207  -0.481  -0.785  1.00  0.00           H  
HETATM   91  H32 UNL     1      -9.014   1.547   1.539  1.00  0.00           H  
HETATM   92  H33 UNL     1     -10.394   2.821   2.266  1.00  0.00           H  
HETATM   93  H34 UNL     1     -12.191   2.825   1.964  1.00  0.00           H  
HETATM   94  H35 UNL     1     -11.223   1.324   1.750  1.00  0.00           H  
HETATM   95  H36 UNL     1     -11.285   3.526  -2.104  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   58
CONECT    4    5   63
CONECT    5    6   54   54
CONECT    6    7    7   53
CONECT    7    8   64
CONECT    8    9    9   10
CONECT   10   11   11   52
CONECT   11   12   13
CONECT   12   65
CONECT   13   14   14   66
CONECT   14   15   51
CONECT   15   16
CONECT   16   17   26   67
CONECT   17   18
CONECT   18   19   22   68
CONECT   19   20   20   21
CONECT   21   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   26   72
CONECT   25   73
CONECT   26   27   74
CONECT   27   28
CONECT   28   29   38   75
CONECT   29   30
CONECT   30   31   34   76
CONECT   31   32   32   33
CONECT   33   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43   83
CONECT   43   44   84
CONECT   44   45   45   50
CONECT   45   46   85
CONECT   46   47   47   86
CONECT   47   48   49
CONECT   48   87
CONECT   49   50   50   88
CONECT   50   89
CONECT   51   52   52   90
CONECT   52   53
CONECT   54   55   91
CONECT   55   56   58   58
CONECT   56   57
CONECT   57   92   93   94
CONECT   58   59
CONECT   59   95
END

HMDB0039905
     RDKit          3D
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]
 95100  0  0  0  0  0  0  0  0999 V2000
   -6.7580    2.3549   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    2.5562   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    2.2914   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698    1.6763   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    1.3888    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    0.6890    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    0.4236    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -0.2499    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -0.4994    4.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -0.6400    2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.3068    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -1.5929    4.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.6767    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.3945    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -1.7494    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -2.5159    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.6042   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -4.5793    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -5.6160   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -6.6271   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -5.4619   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -4.1375    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -4.3504    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.7370    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.6728    2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.8212    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.6766   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.5002   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.0265   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.2492   -3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.4740   -4.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -0.7828   -5.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.3403   -3.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.4181   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.5618   -3.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -1.7758   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.8916   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.8083   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.2851   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.5196    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.2712    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736    1.6251    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    1.8043    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496    2.8965    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    3.8149    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    4.8370    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    4.9643    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694    5.9727    2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958    4.0338    3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668    3.0192    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.7118    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -0.3337    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    0.3007    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7582    1.7453    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7277    2.3686   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9530    2.6987    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2119    2.4043    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4402    2.6344   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3731    3.2573   -2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    3.1978   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    1.4310   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    2.3229   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    1.3896   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    0.7321    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -2.0783    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.1973    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -3.0207    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -5.1218    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -4.6978   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -4.8819    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -4.4455    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.3285    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.7580    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8861    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.1839    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.6812   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.0061   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -1.2017   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -3.0720   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -2.8024   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -1.0149   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -1.3842    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.3262   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    1.0845    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    3.7915   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    5.5442    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3063    6.6288    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5608    4.1515    4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    2.3114    3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.4813   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0141    1.5465    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3936    2.8207    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    2.8254    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2234    1.3236    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2849    3.5256   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 21  1  0
 18 22  1  0
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 24 25  1  0
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 31 32  2  0
 31 33  1  0
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 42 43  2  0
 43 44  1  0
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 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 14 51  1  0
 51 52  2  0
 52 53  1  0
  5 54  2  0
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 56 57  1  0
 55 58  2  0
 58 59  1  0
 58  3  1  0
 53  6  1  0
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  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
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 12 65  1  0
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 21 69  1  0
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 45 85  1  0
 46 86  1  0
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 57 94  1  0
 59 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(6-Carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₃₈H₃₆O₂₁

Average Molecular Weight

828.6798

Monoisotopic Molecular Weight

828.174908214

IUPAC Name

5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+

InChI Key

NBUOZEVVFWDVHF-VMPITWQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Indolecarboxylic acid
Cinnamic acid ester
Indolecarboxylic acid derivative
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenoxide
Fatty acid ester
Tetrahydropyridine
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Hydropyridine
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Shiff base
Carboxylic acid ester
Amino acid or derivatives
Secondary alcohol
Amino acid
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Secondary aliphatic amine
Enamine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Secondary amine
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic zwitterion
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0039905)
Urine (HMDB: HMDB0039905)

Organ

Liver (HMDB: HMDB0039905)
Kidney (HMDB: HMDB0039905)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0039905)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039905)

Cellular substructure

Extracellular (HMDB: HMDB0039905)
Cytoplasm (HMDB: HMDB0039905)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039905)

Source

Endogenous

Endogenous (HMDB: HMDB0039905)

Plant

Plant (HMDB: HMDB0039905)
Fabaceae (HMDB: HMDB0039905)

Exogenous

Food

Food (HMDB: HMDB0039905)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0039905)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 - 233 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	324.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	191.68 m³·mol⁻¹	ChemAxon
Polarizability	79.47 Å³	ChemAxon
Number of Rings	6	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]+	262.538	30932474
DeepCCS	[M-H]-	260.643	30932474
DeepCCS	[M-2H]-	294.617	30932474
DeepCCS	[M+Na]+	268.707	30932474
AllCCS	[M+H]+	265.1	32859911
AllCCS	[M+H-H2O]+	265.1	32859911
AllCCS	[M+NH4]+	265.1	32859911
AllCCS	[M+Na]+	265.1	32859911
AllCCS	[M-H]-	265.2	32859911
AllCCS	[M+Na-2H]-	269.5	32859911
AllCCS	[M+HCOO]-	274.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1	9245.6	Standard polar	33892256
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1	6152.0	Standard non polar	33892256
Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1	7520.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-001i-0309433150-8f69ae92b4a6b1003a0f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-001i-0209210000-a91bd9a9847db1efc5b8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-001i-0309000000-0c85e3d2a998bf9733af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-01t9-0519334440-13622fc767667cee622f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-03fr-0918312000-732ea41e8d3778b5c418	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-03di-1925100000-fd2ee122568fc1fdbf3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-003r-0009000040-2eb650668c3b14b09ef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-004i-0009000060-6f843671bcbbae5c964a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-004i-0009000000-e320e5658aba8afccb33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-004i-0009000000-4d2fa5fce0765e334b97	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB019566

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

131752753

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

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

Showing metabocard for Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] (HMDB0039905)

MOL for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D MOL for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D SDF for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D-SDF for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

PDB for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D PDB for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

SMILES for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

INCHI for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

Structure for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D Structure for HMDB0039905 (Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra