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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:20:58 UTC

Update Date

2021-09-26 23:10:33 UTC

HMDB ID

HMDB0255592

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nicousamide Pyrotinib Maleate

Description

Nicousamide Pyrotinib Maleate belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review very few articles have been published on Nicousamide Pyrotinib Maleate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicousamide pyrotinib maleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicousamide Pyrotinib Maleate 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

  Mrv1652309112117212D          

 29 31  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  3  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
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    2.8579    0.8250    0.0000 N   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  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
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  4   8  -1   9   1  11  -1  26   1
M  END

HMDB0255592
     RDKit          3D
Nicousamide Pyrotinib Maleate
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6722   -1.9009    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.7634    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.3861    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.5323    0.2453 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8380    1.4250   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    2.6260   -0.9091 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6160    2.6198   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    3.8089   -0.8585 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4847    1.2601   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.1146   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0825   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.2616   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.3989   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.5076   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2742   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.2751   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.2209   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1301   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.0671   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196   -0.0311   -0.6461 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.8536    0.8986    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    2.0455    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731    2.2462    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.9695    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7955    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.2389    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.3150    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -2.0323    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.9222    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -2.5514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.5248    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -2.5178    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    2.0637   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.7393   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.6294    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.0670   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -1.9131   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -0.7998   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.6534   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    3.4282    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.5535    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 12 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 10  2  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  CHG  4   4  -1   6   1   8  -1  20   1
M  END

  Mrv1652309112117212D          

 29 31  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  3  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
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    2.8579    0.8250    0.0000 N   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  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
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  4   8  -1   9   1  11  -1  26   1
M  END
> <DATABASE_ID>
HMDB0255592

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2OC(=O)C(=CC2=CC(=C1[O-])[N+]([O-])=O)C(=O)NC1=CC(C(O)=O)=C([OH2+])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N2O9/c1-7-14(22)12(20(27)28)5-8-4-11(18(26)29-15(7)8)16(23)19-9-2-3-13(21)10(6-9)17(24)25/h2-6,21-22H,1H3,(H,19,23)(H,24,25)

> <INCHI_KEY>
DOLJMUVMVVSXRX-UHFFFAOYSA-N

> <FORMULA>
C18H12N2O9

> <MOLECULAR_WEIGHT>
400.299

> <EXACT_MASS>
400.054279974

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33746871593287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-carboxy-4-(8-methyl-6-nitro-7-oxido-2-oxo-2H-chromene-3-amido)phenyl]oxidanium

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.9587624446666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.345687223629339

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6131627757881706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2452554861043983

> <JCHEM_POLAR_SURFACE_AREA>
172.49

> <JCHEM_REFRACTIVITY>
121.18049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-carboxy-4-(8-methyl-6-nitro-7-oxido-2-oxochromene-3-amido)phenyl]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255592
     RDKit          3D
Nicousamide Pyrotinib Maleate
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6722   -1.9009    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.7634    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.3861    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.5323    0.2453 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8380    1.4250   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    2.6260   -0.9091 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6160    2.6198   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    3.8089   -0.8585 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4847    1.2601   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.1146   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0825   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.2616   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.3989   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.5076   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2742   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.2751   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.2209   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1301   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.0671   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196   -0.0311   -0.6461 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.8536    0.8986    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    2.0455    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731    2.2462    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.9695    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7955    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.2389    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.3150    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -2.0323    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.9222    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -2.5514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.5248    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -2.5178    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    2.0637   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.7393   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.6294    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.0670   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -1.9131   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -0.7998   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.6534   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    3.4282    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.5535    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 12 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 10  2  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  CHG  4   4  -1   6   1   8  -1  20   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O-1
HETATM    9  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    3                                                       
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0255592
HETATM    1  C1  UNL     1       5.672  -1.901   1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.907  -0.763   0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.581   0.386   0.055  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.934   0.532   0.245  1.00  0.00           O1-
HETATM    5  C4  UNL     1       4.838   1.425  -0.518  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.442   2.626  -0.909  1.00  0.00           N1+
HETATM    7  O2  UNL     1       6.616   2.620  -1.311  1.00  0.00           O  
HETATM    8  O3  UNL     1       4.766   3.809  -0.859  1.00  0.00           O1-
HETATM    9  C5  UNL     1       3.485   1.260  -0.700  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.818   0.115  -0.344  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.468  -0.082  -0.512  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.868  -1.262  -0.129  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.588  -1.399  -0.343  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.064  -2.508  -0.680  1.00  0.00           O  
HETATM   15  N2  UNL     1      -1.392  -0.274  -0.158  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.791  -0.275  -0.338  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.514  -1.221  -1.002  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.875  -1.130  -1.097  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.553  -0.067  -0.517  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.920  -0.031  -0.646  1.00  0.00           O1+
HETATM   21  C14 UNL     1      -4.854   0.899   0.156  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.458   2.045   0.794  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.673   2.246   0.781  1.00  0.00           O  
HETATM   24  O7  UNL     1      -4.668   2.969   1.452  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.479   0.796   0.245  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.649  -2.239   0.425  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.099  -3.315   0.774  1.00  0.00           O  
HETATM   28  O9  UNL     1       2.938  -2.032   0.578  1.00  0.00           O  
HETATM   29  C18 UNL     1       3.541  -0.922   0.225  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.962  -2.551   1.574  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.492  -1.525   1.662  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.044  -2.518   0.162  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.926   2.064  -1.140  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.901   0.739  -0.961  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.889   0.629   0.133  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.004  -2.067  -1.484  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.395  -1.913  -1.637  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.370  -0.800  -1.171  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.532   0.653  -0.290  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.017   3.428   2.284  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.911   1.554   0.776  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4    5
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    9   10   33
CONECT   10   11   29   29
CONECT   11   12   12   34
CONECT   12   13   26
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   17   25
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   38   39
CONECT   21   22   25   25
CONECT   22   23   23   24
CONECT   24   40
CONECT   25   41
CONECT   26   27   27   28
CONECT   28   29
END

HMDB0255592
     RDKit          3D
Nicousamide Pyrotinib Maleate
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6722   -1.9009    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.7634    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.3861    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.5323    0.2453 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8380    1.4250   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    2.6260   -0.9091 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6160    2.6198   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    3.8089   -0.8585 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4847    1.2601   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.1146   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0825   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.2616   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.3989   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.5076   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2742   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.2751   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.2209   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1301   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.0671   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196   -0.0311   -0.6461 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.8536    0.8986    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    2.0455    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731    2.2462    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.9695    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.7955    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.2389    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.3150    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -2.0323    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.9222    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -2.5514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.5248    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -2.5178    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    2.0637   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.7393   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.6294    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.0670   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -1.9131   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -0.7998   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.6534   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    3.4282    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.5535    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 12 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 10  2  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  CHG  4   4  -1   6   1   8  -1  20   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nicousamide pyrotinib maleic acid	Generator
2-Hydroxy-5-(7-hydroxy-8-methyl-6-nitro-2-oxo-2H-chromene-3-amido)benzoate	HMDB

Chemical Formula

C₁₈H₁₂N₂O₉

Average Molecular Weight

400.299

Monoisotopic Molecular Weight

400.054279974

IUPAC Name

[2-carboxy-4-(8-methyl-6-nitro-7-oxido-2-oxo-2H-chromene-3-amido)phenyl]oxidanium

Traditional Name

[2-carboxy-4-(8-methyl-6-nitro-7-oxido-2-oxochromene-3-amido)phenyl]oxidanium

CAS Registry Number

Not Available

SMILES

CC1=C2OC(=O)C(=CC2=CC(=C1[O-])[N+]([O-])=O)C(=O)NC1=CC(C(O)=O)=C([OH2+])C=C1

InChI Identifier

InChI=1S/C18H12N2O9/c1-7-14(22)12(20(27)28)5-8-4-11(18(26)29-15(7)8)16(23)19-9-2-3-13(21)10(6-9)17(24)25/h2-6,21-22H,1H3,(H,19,23)(H,24,25)

InChI Key

DOLJMUVMVVSXRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
Benzopyran
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
1-benzopyran
Benzoic acid
Benzoic acid or derivatives
Nitroaromatic compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Vinylogous acid
Heteroaromatic compound
Organic nitro compound
Lactone
C-nitro compound
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.95	ALOGPS
logP	2.96	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.18 m³·mol⁻¹	ChemAxon
Polarizability	37.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	177.191	30932474
DeepCCS	[M-H]-	174.795	30932474
DeepCCS	[M-2H]-	207.678	30932474
DeepCCS	[M+Na]+	183.103	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nicousamide Pyrotinib Maleate	CC1=C2OC(=O)C(=CC2=CC(=C1[O-])[N+]([O-])=O)C(=O)NC1=CC(C(O)=O)=C([OH2+])C=C1	4883.3	Standard polar	33892256
Nicousamide Pyrotinib Maleate	CC1=C2OC(=O)C(=CC2=CC(=C1[O-])[N+]([O-])=O)C(=O)NC1=CC(C(O)=O)=C([OH2+])C=C1	2944.4	Standard non polar	33892256
Nicousamide Pyrotinib Maleate	CC1=C2OC(=O)C(=CC2=CC(=C1[O-])[N+]([O-])=O)C(=O)NC1=CC(C(O)=O)=C([OH2+])C=C1	3967.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nicousamide Pyrotinib Maleate,1TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)=C2	3738.2	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)=C2	3632.8	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)=C2	4535.4	Standard polar	33892256
Nicousamide Pyrotinib Maleate,1TMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C)=C2	3650.5	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C)=C2	3549.4	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C)=C2	4488.7	Standard polar	33892256
Nicousamide Pyrotinib Maleate,2TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)=C2	3585.4	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,2TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)=C2	3623.2	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,2TMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)=C2	4160.2	Standard polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)=C2	4013.9	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)=C2	3850.4	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)NC1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)=C2	4547.1	Standard polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)=C2	3926.2	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)=C2	3760.2	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,1TBDMS,isomer #2	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)=C2	4472.1	Standard polar	33892256
Nicousamide Pyrotinib Maleate,2TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)=C2	4105.8	Semi standard non polar	33892256
Nicousamide Pyrotinib Maleate,2TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)=C2	4014.3	Standard non polar	33892256
Nicousamide Pyrotinib Maleate,2TBDMS,isomer #1	CC1=C([O-])C([N+](=O)[O-])=CC2=C1OC(=O)C(C(=O)N(C1=CC=C([OH2+])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)=C2	4240.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nicousamide Pyrotinib Maleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-0309000000-c07b94679779adee5dff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nicousamide Pyrotinib Maleate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

68027935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17756695

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 Nicousamide Pyrotinib Maleate (HMDB0255592)

MOL for HMDB0255592 (Nicousamide Pyrotinib Maleate)

3D MOL for HMDB0255592 (Nicousamide Pyrotinib Maleate)

3D SDF for HMDB0255592 (Nicousamide Pyrotinib Maleate)

3D-SDF for HMDB0255592 (Nicousamide Pyrotinib Maleate)

PDB for HMDB0255592 (Nicousamide Pyrotinib Maleate)

3D PDB for HMDB0255592 (Nicousamide Pyrotinib Maleate)

SMILES for HMDB0255592 (Nicousamide Pyrotinib Maleate)

INCHI for HMDB0255592 (Nicousamide Pyrotinib Maleate)

Structure for HMDB0255592 (Nicousamide Pyrotinib Maleate)

3D Structure for HMDB0255592 (Nicousamide Pyrotinib Maleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra