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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:12:25 UTC

Update Date

2021-09-26 23:08:59 UTC

HMDB ID

HMDB0254761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mitomycin A

Description

({7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidic acid belongs to the class of organic compounds known as mitomycins, mitosane and mitosene derivatives. These are a group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives. Based on a literature review very few articles have been published on ({7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mitomycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mitomycin A 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

HMDB0254761
     RDKit          3D
Mitomycin A
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.0377    2.4305    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.3779    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    1.4232    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.3281   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.0684   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.6722   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7210   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.4463   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.6473    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.6002    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.6518    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.6091    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.1409   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.2296   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    2.0413   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    2.1033   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    2.6825    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.9290    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3497    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.6775    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.3466    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.6610   -0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -1.8175   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.1102   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.2200   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    3.4871    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    1.7905    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2504    0.0592    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.7806   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.9625   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1030    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.4483   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.1400   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    2.6743   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    1.6009    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.7883    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -3.3184    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -3.0596    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.7180    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.5252    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.3379   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -3.1434   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -1.9753   -2.5448 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
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M  END

  Mrv1533004171506482D          

 25 28  0  0  0  0            999 V2000
   -1.4674    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -2.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -3.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4726    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254761

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)

> <INCHI_KEY>
HYFMSAFINFJTFH-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O6

> <MOLECULAR_WEIGHT>
349.343

> <EXACT_MASS>
349.127385344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33848827397933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methyl carbamate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-2.206669037437541

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.618808530028225

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7221973810225233

> <JCHEM_PKA_STRONGEST_BASIC>
6.7836414744262035

> <JCHEM_POLAR_SURFACE_AREA>
130.1

> <JCHEM_REFRACTIVITY>
86.3626

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitomycin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254761
     RDKit          3D
Mitomycin A
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.0377    2.4305    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.3779    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    1.4232    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.3281   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.0684   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.6722   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7210   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.4463   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.6473    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.6002    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.6518    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.6091    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.1409   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.2296   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    2.0413   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    2.1033   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    2.6825    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.9290    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3497    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.6775    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.3466    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.6610   -0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -1.8175   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.1102   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.2200   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    3.4871    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    1.7905    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    2.3617    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    0.0592    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.7806   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.9625   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1030    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.4483   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5656    2.6743   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    1.6009    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.7883    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -3.3184    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -3.0596    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.7180    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.5252    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.3379   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -3.1434   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -1.9753   -2.5448 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10  3  1  0
 25 18  1  0
 25  8  1  0
 23 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.739   0.885   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.604  -0.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.135   0.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.199   1.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.937   2.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.667   2.273   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001   3.777   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.803   1.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.469  -0.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.796  -1.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.943  -2.586   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.344  -3.225   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.491  -4.758   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.892  -5.397   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.237  -5.652   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.949  -0.033   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.563  -1.445   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.093  -1.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.482   0.115   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.951   0.577   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.816   1.618   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.489   2.400   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.335   1.380   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.000  -0.733   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.666  -2.237   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   19   23                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    8   16                                                  
CONECT   24    9    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0254761
HETATM    1  C1  UNL     1       5.038   2.430   1.222  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.709   2.378   0.956  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.841   1.423   0.517  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.163   0.328  -0.138  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.592   0.068  -0.449  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.170  -0.672  -0.586  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.518  -1.721  -1.219  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.761  -0.446  -0.296  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.380   0.647   0.363  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.380   1.600   0.785  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.058   2.652   1.415  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.132   0.609   0.496  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.649   1.141  -0.801  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.028   1.230  -0.931  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.766   2.041  -0.078  1.00  0.00           C  
HETATM   16  N1  UNL     1      -5.172   2.103  -0.245  1.00  0.00           N  
HETATM   17  O5  UNL     1      -3.147   2.682   0.803  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.283  -0.929   0.571  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.749  -1.350   1.745  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.785  -2.678   2.044  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.634  -1.347   0.200  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.046  -2.661  -0.153  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.539  -1.818  -1.197  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.074  -2.110  -1.485  1.00  0.00           C  
HETATM   25  N3  UNL     1      -0.403  -1.220  -0.591  1.00  0.00           N  
HETATM   26  H1  UNL     1       5.275   3.487   1.594  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.437   1.790   2.030  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.682   2.362   0.292  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.250   0.059   0.417  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.891   0.781  -1.235  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.677  -0.962  -0.926  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.475   1.103   1.398  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.252   0.448  -1.602  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.182   2.140  -1.017  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.566   2.674  -1.025  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.838   1.601   0.378  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.264  -2.788   3.050  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.209  -3.318   1.351  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.807  -3.060   2.270  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.478  -0.718   0.559  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.569  -3.525   0.097  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.174  -1.338  -1.938  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.789  -3.143  -1.197  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.815  -1.975  -2.545  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   29   30   31
CONECT    6    7    7    8
CONECT    8    9    9   25
CONECT    9   10   12
CONECT   10   11   11
CONECT   12   13   18   32
CONECT   13   14   33   34
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   35   36
CONECT   18   19   21   25
CONECT   19   20
CONECT   20   37   38   39
CONECT   21   22   23   40
CONECT   22   23   41
CONECT   23   24   42
CONECT   24   25   43   44
END

HMDB0254761
     RDKit          3D
Mitomycin A
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.0377    2.4305    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    2.3779    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    1.4232    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.3281   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.0684   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.6722   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7210   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.4463   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.6473    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.6002    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.6518    1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.6091    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.1409   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.2296   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    2.0413   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    2.1033   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    2.6825    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.9290    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3497    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.6775    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.3466    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.6610   -0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -1.8175   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.1102   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.2200   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    3.4871    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    1.7905    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    2.3617    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    0.0592    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.7806   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.9625   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1030    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.4483   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.1400   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    2.6743   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    1.6009    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.7883    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -3.3184    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -3.0596    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.7180    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.5252    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.3379   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -3.1434   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -1.9753   -2.5448 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10  3  1  0
 25 18  1  0
 25  8  1  0
 23 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
({7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0,.0,]trideca-1(9),11-dien-8-yl}methoxy)carboximidate	Generator
({7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidate	Generator

Chemical Formula

C₁₆H₁₉N₃O₆

Average Molecular Weight

349.343

Monoisotopic Molecular Weight

349.127385344

IUPAC Name

{7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methyl carbamate

Traditional Name

mitomycin A

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O

InChI Identifier

InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)

InChI Key

HYFMSAFINFJTFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as mitomycins, mitosane and mitosene derivatives. These are a group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolequinones

Direct Parent

Mitomycins, mitosane and mitosene derivatives

Alternative Parents

Substituents

Mitosane core
Indole
Pyrrolizine
Quinone
1,4-diazinane
Piperazine
Pyrrolidine
Pyrroline
Carbamic acid ester
Vinylogous amide
Vinylogous ester
Carbonic acid derivative
Ketone
Secondary amine
Aziridine
Secondary aliphatic amine
Azacycle
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.01	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.72	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.36 m³·mol⁻¹	ChemAxon
Polarizability	34.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	220.676	30932474
DeepCCS	[M+Na]+	195.948	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mitomycin A	COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O	4390.9	Standard polar	33892256
Mitomycin A	COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O	2829.2	Standard non polar	33892256
Mitomycin A	COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O	2849.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mitomycin A,1TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3NC3CN21	2815.3	Semi standard non polar	33892256
Mitomycin A,1TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3NC3CN21	2800.3	Standard non polar	33892256
Mitomycin A,1TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3NC3CN21	4067.2	Standard polar	33892256
Mitomycin A,1TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C	2806.6	Semi standard non polar	33892256
Mitomycin A,1TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C	2718.9	Standard non polar	33892256
Mitomycin A,1TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C	4114.1	Standard polar	33892256
Mitomycin A,2TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3NC3CN21	2838.8	Semi standard non polar	33892256
Mitomycin A,2TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3NC3CN21	2876.7	Standard non polar	33892256
Mitomycin A,2TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3NC3CN21	3868.2	Standard polar	33892256
Mitomycin A,2TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	2826.3	Semi standard non polar	33892256
Mitomycin A,2TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	2884.1	Standard non polar	33892256
Mitomycin A,2TMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	3673.4	Standard polar	33892256
Mitomycin A,3TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	2818.3	Semi standard non polar	33892256
Mitomycin A,3TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	2951.0	Standard non polar	33892256
Mitomycin A,3TMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C	3525.7	Standard polar	33892256
Mitomycin A,1TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	3034.1	Semi standard non polar	33892256
Mitomycin A,1TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	3029.2	Standard non polar	33892256
Mitomycin A,1TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	4054.5	Standard polar	33892256
Mitomycin A,1TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3001.7	Semi standard non polar	33892256
Mitomycin A,1TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	2932.7	Standard non polar	33892256
Mitomycin A,1TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	4195.8	Standard polar	33892256
Mitomycin A,2TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	3224.0	Semi standard non polar	33892256
Mitomycin A,2TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	3267.6	Standard non polar	33892256
Mitomycin A,2TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3NC3CN21	3909.1	Standard polar	33892256
Mitomycin A,2TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
Mitomycin A,2TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3291.1	Standard non polar	33892256
Mitomycin A,2TBDMS,isomer #2	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3798.5	Standard polar	33892256
Mitomycin A,3TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3427.2	Semi standard non polar	33892256
Mitomycin A,3TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3498.1	Standard non polar	33892256
Mitomycin A,3TBDMS,isomer #1	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1(OC)C3C(CN21)N3[Si](C)(C)C(C)(C)C	3717.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mitomycin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-9032000000-4fafe35cca61889207ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitomycin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 10V, Positive-QTOF	splash10-0udi-1019000000-7ad85cb4c2fae36f9d17	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 20V, Positive-QTOF	splash10-001c-3095000000-dcee93418f0cf1cce912	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 40V, Positive-QTOF	splash10-0kmi-9020000000-a1872e59ff285d0b5c72	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 10V, Negative-QTOF	splash10-0006-9002000000-7451c849b6db8b13e5b3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 20V, Negative-QTOF	splash10-0006-9000000000-3475de6bd85570f6e255	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 40V, Negative-QTOF	splash10-0006-9010000000-47e5457a76cc4af872dd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 10V, Positive-QTOF	splash10-0a4r-0090000000-504450609ec8a492544d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 20V, Positive-QTOF	splash10-0a4r-0092000000-5f387e2e9834b4533291	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 40V, Positive-QTOF	splash10-0a4s-1092000000-02c7b70f235d0ce627cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 10V, Negative-QTOF	splash10-0a4j-0039000000-300b081cfd959d0cdc78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 20V, Negative-QTOF	splash10-052f-5095000000-65b15f06285be7f0bf20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin A 40V, Negative-QTOF	splash10-0005-6097000000-802e1daa1b2a8ba4c9a8	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

4064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4209

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 Mitomycin A (HMDB0254761)

MOL for HMDB0254761 (Mitomycin A)

3D MOL for HMDB0254761 (Mitomycin A)

3D SDF for HMDB0254761 (Mitomycin A)

3D-SDF for HMDB0254761 (Mitomycin A)

PDB for HMDB0254761 (Mitomycin A)

3D PDB for HMDB0254761 (Mitomycin A)

SMILES for HMDB0254761 (Mitomycin A)

INCHI for HMDB0254761 (Mitomycin A)

Structure for HMDB0254761 (Mitomycin A)

3D Structure for HMDB0254761 (Mitomycin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra