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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:28:50 UTC

Update Date

2021-09-24 00:28:50 UTC

HMDB ID

HMDB0303246

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lignin

Description

Lignin is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Lignin can be found in a number of food items such as evening primrose, carob, sunflower, and corn, which makes lignin a potential biomarker for the consumption of these food products. Lignin is a class of complex organic polymers that form important structural materials in the support tissues of vascular plants and some algae. Lignins are particularly important in the formation of cell walls, especially in wood and bark, because they lend rigidity and do not rot easily. Chemically, lignins are cross-linked phenolic polymers .

Structure

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


  Mrv0541 02241221392D          

 33 33  0  0  0  0            999 V2000
   -1.2372   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -1.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    1.8844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    1.7739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0034    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3031    0.0000 Na  0  3  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  4  14  -1  31  -1  32   1  33   1
M  END

HMDB0303246
     RDKit          3D
Lignin
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.4198   -3.9653   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -3.3551    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -4.3267    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.0748    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.7442    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.2832    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.0565    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.9803    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.6917    1.1696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5460    4.3356    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    3.9314    1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    4.3987   -0.3213 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1083    1.5944    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.2492    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.0664   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -1.2674   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9451   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.7435   -1.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.5341   -1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.9194   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.0486    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.4022    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.6326    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -2.4910   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.1391   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    2.3520   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    3.5952   -1.2738 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8708    4.8567   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.0964   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    3.9192   -2.8846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1906    2.6158   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.0110   -4.8880   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.2765   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -4.3077   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -2.3823    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.0031    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    1.3735    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.2545   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.9104    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    0.2644    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -1.9219    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -3.4480   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.8463   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    3.6680    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26 31  2  0
 14  5  1  0
 25 20  1  0
 31 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 31 46  1  0
M  CHG  4  12  -1  30  -1  32   1  33   1
M  END


  Mrv0541 02241221392D          

 33 33  0  0  0  0            999 V2000
   -1.2372   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -1.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    1.8844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    1.7739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0034    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3031    0.0000 Na  0  3  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  4  14  -1  31  -1  32   1  33   1
M  END
> <DATABASE_ID>
HMDB0303246

> <DATABASE_NAME>
hmdb

> <SMILES>
[Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

> <INCHI_KEY>
MNCUGCKRKXNGQK-UHFFFAOYSA-L

> <FORMULA>
C18H13N3Na2O8S2

> <MOLECULAR_WEIGHT>
509.421

> <EXACT_MASS>
508.993945137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15700934823478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
-1.0377618581395618

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2148063916427994

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9463045830564445

> <JCHEM_PKA_STRONGEST_BASIC>
0.5553724144381695

> <JCHEM_POLAR_SURFACE_AREA>
184.95999999999998

> <JCHEM_REFRACTIVITY>
111.7538

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-1,7-disulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303246
     RDKit          3D
Lignin
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.4198   -3.9653   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -3.3551    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -4.3267    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.0748    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.7442    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.2832    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.0565    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.9803    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.6917    1.1696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5460    4.3356    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    3.9314    1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    4.3987   -0.3213 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1083    1.5944    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.2492    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.0664   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -1.2674   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9451   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.7435   -1.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.5341   -1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.9194   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.0486    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.4022    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.6326    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -2.4910   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.1391   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    2.3520   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    3.5952   -1.2738 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8708    4.8567   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.0964   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    3.9192   -2.8846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1906    2.6158   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.0110   -4.8880   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.2765   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -4.3077   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -2.3823    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.0031    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    1.3735    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.2545   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.9104    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    0.2644    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -1.9219    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -3.4480   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.8463   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    3.6680    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26 31  2  0
 14  5  1  0
 25 20  1  0
 31 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 31 46  1  0
M  CHG  4  12  -1  30  -1  32   1  33   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.309  -4.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.309  -3.412   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.976  -2.642   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.643  -2.642   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.643  -1.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.309  -0.332   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.309   1.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.643   1.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.977   1.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.977  -0.332   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -3.643   3.518   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -5.183   3.518   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.643   5.058   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.103   3.518   0.000  0.00  0.00           O-1
HETATM   15  C   UNK     0      -0.976   1.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.358   1.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.358  -0.332   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.692  -1.102   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.025  -0.332   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.359  -1.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.693  -0.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.026  -1.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.026  -2.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.693  -3.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.359  -2.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.976  -1.102   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.071  -2.348   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       1.692   1.978   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       2.462   0.644   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.025   2.748   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.922   3.311   0.000  0.00  0.00           O-1
HETATM   32 Na   UNK     0      11.206   0.000   0.000  0.00  0.00          Na+1
HETATM   33 Na   UNK     0       0.000  -8.032   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17    6   27                                                  
CONECT   27   26                                                            
CONECT   28   16   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0303246
HETATM    1  C1  UNL     1      -1.420  -3.965  -0.837  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.171  -3.355   0.347  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.581  -4.327   1.109  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.406  -2.075   0.608  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.649  -0.744   0.880  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.810  -0.283   1.493  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.140   1.057   1.601  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.277   1.980   1.076  1.00  0.00           C  
HETATM    9  S1  UNL     1      -3.620   3.692   1.170  1.00  0.00           S  
HETATM   10  O2  UNL     1      -2.546   4.336   1.989  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.928   3.931   1.883  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.727   4.399  -0.321  1.00  0.00           O1-
HETATM   13  C7  UNL     1      -2.108   1.594   0.457  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.800   0.249   0.363  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.533  -0.066  -0.274  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.190  -1.267  -0.380  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.371   0.945  -0.797  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.487   0.743  -1.350  1.00  0.00           N  
HETATM   19  N3  UNL     1       2.012  -0.534  -1.535  1.00  0.00           N  
HETATM   20  C11 UNL     1       3.225  -0.919  -0.863  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.835  -0.049   0.030  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.015  -0.402   0.669  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.574  -1.633   0.405  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.951  -2.491  -0.491  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.792  -2.139  -1.116  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.051   2.352  -0.654  1.00  0.00           C  
HETATM   27  S2  UNL     1       1.001   3.595  -1.274  1.00  0.00           S  
HETATM   28  O6  UNL     1       0.871   4.857  -0.517  1.00  0.00           O  
HETATM   29  O7  UNL     1       2.417   3.096  -1.302  1.00  0.00           O  
HETATM   30  O8  UNL     1       0.576   3.919  -2.885  1.00  0.00           O1-
HETATM   31  C18 UNL     1      -1.191   2.616  -0.074  1.00  0.00           C  
HETATM   32 NA1  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   33 NA2  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   34  H1  UNL     1      -2.011  -4.888  -1.103  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.344  -3.276  -1.675  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.456  -4.308  -0.442  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.819  -2.382   1.884  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.522  -1.003   1.913  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.069   1.374   2.099  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.576  -1.255  -2.145  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.388   0.910   0.230  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.500   0.264   1.370  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.508  -1.922   0.910  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.435  -3.448  -0.665  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.329  -2.846  -1.820  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.495   3.668   0.031  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5   37
CONECT    5    6    6   14
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   13
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   13   14   14   31
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   26
CONECT   18   19
CONECT   19   20   40
CONECT   20   21   21   25
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   45
CONECT   26   27   31   31
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   31   46
END

HMDB0303246
     RDKit          3D
Lignin
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.4198   -3.9653   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -3.3551    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -4.3267    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.0748    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.7442    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.2832    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.0565    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.9803    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.6917    1.1696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5460    4.3356    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    3.9314    1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    4.3987   -0.3213 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1083    1.5944    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.2492    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.0664   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -1.2674   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9451   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.7435   -1.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.5341   -1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.9194   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.0486    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.4022    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.6326    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -2.4910   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.1391   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    2.3520   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    3.5952   -1.2738 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8708    4.8567   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.0964   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    3.9192   -2.8846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1906    2.6158   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.0110   -4.8880   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.2765   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -4.3077   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -2.3823    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.0031    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    1.3735    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.2545   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.9104    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    0.2644    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -1.9219    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -3.4480   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.8463   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    3.6680    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 26 31  2  0
 14  5  1  0
 25 20  1  0
 31 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 31 46  1  0
M  CHG  4  12  -1  30  -1  32   1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulfO-4-sulfonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid	Generator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidate	Generator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid	Generator

Chemical Formula

C₁₈H₁₃N₃Na₂O₈S₂

Average Molecular Weight

509.421

Monoisotopic Molecular Weight

508.993945137

IUPAC Name

disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate

Traditional Name

disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-1,7-disulfonate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

InChI Key

MNCUGCKRKXNGQK-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Arylsulfonic acid or derivatives
N-acetylarylamine
1-sulfo,2-unsubstituted aromatic compound
Phenylhydrazine
N-arylamide
Aryl ketone
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Acetamide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic alkali metal salt
Hydrazone
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic sodium salt
Organic oxide
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)
Corn (FooDB: FOOD00205)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)

Pulse

Bean

Soy

Soy bean (FooDB: FOOD00085)

Fenugreek (FooDB: FOOD00186)
Soft-necked garlic (FooDB: FOOD00850)

Tea

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Onion-family vegetable

Wild leek (FooDB: FOOD00396)

Other vegetable

Carob (FooDB: FOOD00321)

Process

Not Available

Role

Biological role

Indirect biological role

antioxidant (HMDB: HMDB0303246)
chelator (HMDB: HMDB0303246)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0303246)
laxative (HMDB: HMDB0303246)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0303246)

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	2.05	ALOGPS
logP	-1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	184.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.75 m³·mol⁻¹	ChemAxon
Polarizability	43.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.228	32859911
AllCCS	[M+H-H2O]+	225.445	32859911
AllCCS	[M+Na]+	229.311	32859911
AllCCS	[M+NH4]+	228.85	32859911
AllCCS	[M-H]-	189.296	32859911
AllCCS	[M+Na-2H]-	189.558	32859911
AllCCS	[M+HCOO]-	189.987	32859911
DeepCCS	[M+H]+	205.701	30932474
DeepCCS	[M-H]-	203.306	30932474
DeepCCS	[M-2H]-	236.214	30932474
DeepCCS	[M+Na]+	211.614	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lignin,1TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	3674.1	Semi standard non polar	33892256
Lignin,1TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	3935.7	Standard non polar	33892256
Lignin,1TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	6117.2	Standard polar	33892256
Lignin,1TMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2	3794.6	Semi standard non polar	33892256
Lignin,1TMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2	3921.7	Standard non polar	33892256
Lignin,1TMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2	6046.8	Standard polar	33892256
Lignin,2TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	3484.6	Semi standard non polar	33892256
Lignin,2TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	4068.2	Standard non polar	33892256
Lignin,2TMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C	5589.0	Standard polar	33892256
Lignin,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	3888.4	Semi standard non polar	33892256
Lignin,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	4182.7	Standard non polar	33892256
Lignin,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NNC1=CC=CC=C1)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	5998.9	Standard polar	33892256
Lignin,1TBDMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2	4052.6	Semi standard non polar	33892256
Lignin,1TBDMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2	4161.0	Standard non polar	33892256
Lignin,1TBDMS,isomer #2	CC(=O)NC1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2	5936.1	Standard polar	33892256
Lignin,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	3886.3	Semi standard non polar	33892256
Lignin,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	4539.6	Standard non polar	33892256
Lignin,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(S(=O)(=O)[O-])C2=C1C(=O)C(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=C2)[Si](C)(C)C(C)(C)C	5460.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 10V, Positive-QTOF	splash10-03di-0000190000-940bf5de54b7e26ca988	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 20V, Positive-QTOF	splash10-02vi-0039120000-c863c04ac5d480bb8f6f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 40V, Positive-QTOF	splash10-0hki-4967000000-58095b11a607e2fa83bf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 10V, Negative-QTOF	splash10-0a4i-0000090000-61641fff1e10a71f6d40	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 20V, Negative-QTOF	splash10-0a4i-0000090000-61641fff1e10a71f6d40	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lignin 40V, Negative-QTOF	splash10-0a4i-0000090000-61641fff1e10a71f6d40	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009721

KNApSAcK ID

Not Available

Chemspider ID

59696683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Lignin (HMDB0303246)

MOL for HMDB0303246 (Lignin)

3D MOL for HMDB0303246 (Lignin)

3D SDF for HMDB0303246 (Lignin)

3D-SDF for HMDB0303246 (Lignin)

PDB for HMDB0303246 (Lignin)

3D PDB for HMDB0303246 (Lignin)

SMILES for HMDB0303246 (Lignin)

INCHI for HMDB0303246 (Lignin)

Structure for HMDB0303246 (Lignin)

3D Structure for HMDB0303246 (Lignin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra