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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:37 UTC

HMDB ID

HMDB0014450

Secondary Accession Numbers

HMDB14450

Metabolite Identification

Common Name

Mitomycin

Description

Mitomycin, also known as MMC or ametycine, belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione. Both the sequence and the identity of these steps are yet to be determined. The mitomycins are a family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae. Next, DHQ synthase catalyzes a ring closure to give 4-amino3-dehydroquinate (aminoDHQ), which then undergoes a double oxidation via aminoDHQ dehydratase to give 4-amino-dehydroshikimate (aminoDHS). Mitomycin is a drug which is used for treatment of malignant neoplasm of lip, oral cavity, pharynx, digestive organs, peritoneum, female breast, and urinary bladder. also used as an adjunct to ab externo glaucoma surgery. Mitomycin is a very strong basic compound (based on its pKa). Mitomycin is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. The key intermediate, AHBA, is a common precursor to other anticancer drugs, such as rifamycin and ansamycin. The key intermediate, 3-amino-5-hydroxybenzoic acid (AHBA), is made via aromatization by AHBA synthase. – Likely via cytochrome P450 monooxygenase or benzoate hydroxylaseO-Methylation at C-9a – Likely via SAM dependent methyltransferaseOxidation at C-5 and C8 – UnknownIntramolecular amination to form aziridine – UnknownCarbamoylation at C-10 – Carbamoyl transferase, with carbamoyl phosphate (C4P) being derived from L-citrulline or L-arginineIn the bacterium Legionella pneumophila, mitomycin C induces competence for transformation. Once this condensation has occurred, the mitosane core is tailored by a variety of enzymes. They include mitomycin A, mitomycin B, and mitomycin C. When the name mitomycin occurs alone, it usually refers to mitomycin C, its international nonproprietary name. In the plant Arabidopsis thaliana, mutant strains defective in genes necessary for recombination during meiosis and mitosis are hypersensitive to killing by mitomycin C.Mitomycin C has been shown to have activity against stationary phase persisters caused by Borrelia burgdorferi, a factor in lyme disease.

Structure

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

HMDB0014450
     RDKit          3D
Mitomycin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.0895   -2.6197    2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -2.4880    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.7467    0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7411   -0.3424    1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816    0.3382    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.6789    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5213    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.8589    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.0813   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.2879    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.4223   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.0055   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.6904   -2.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1756   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.6377   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.8668    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    3.0226    0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.4739    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    2.1318    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.5303   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.5113   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -3.0373   -1.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6896   -2.0795   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -2.4548    0.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -3.1140    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -3.3535    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.7081    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.2346    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.1227    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.4271   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    4.5668    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    4.1036    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.1094   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    2.3162   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.7866   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    3.0433    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    3.9033    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -3.2979   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -2.0156   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -4.0805   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.4017   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -3.0746    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  3  1  0
 24 22  1  0
 24  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
M  END

305
  Mrv0541 02231214352D          

 24 27  0  0  1  0            999 V2000
    5.8626    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -2.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1951    1.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6076    2.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7826    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014450

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <FORMULA>
C15H18N4O5

> <MOLECULAR_WEIGHT>
334.3272

> <EXACT_MASS>
334.127719706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.771578111969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-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>
-0.55

> <JCHEM_LOGP>
-2.957511963722018

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.668226398391905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3015826322633606

> <JCHEM_PKA_STRONGEST_BASIC>
6.798030276661671

> <JCHEM_POLAR_SURFACE_AREA>
146.89

> <JCHEM_REFRACTIVITY>
83.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitomycin c

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014450
     RDKit          3D
Mitomycin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.0895   -2.6197    2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -2.4880    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.7467    0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7411   -0.3424    1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816    0.3382    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.6789    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5213    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.8589    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.0813   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.2879    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.4223   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.0055   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.6904   -2.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1756   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.6377   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.8668    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    3.0226    0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.4739    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    2.1318    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.5303   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.5113   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -3.0373   -1.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6896   -2.0795   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -2.4548    0.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -3.1140    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -3.3535    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.7081    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.2346    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.1227    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.4271   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    4.5668    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    4.1036    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.1094   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    2.3162   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.7866   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    3.0433    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    3.9033    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -3.2979   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -2.0156   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -4.0805   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.4017   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -3.0746    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  3  1  0
 24 22  1  0
 24  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 305                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.944   1.677   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.495  -1.526   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.200   4.409   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.136  -1.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.930  -2.615   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.975   4.632   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.452   3.488   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.054  -0.904   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.769  -4.179   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.944   3.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.698   2.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.468   4.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.928   4.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.221   1.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.215   2.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.690   1.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.124  -0.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.660   2.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.642  -0.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.350   2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.585   1.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.079   0.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   2.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.398  -2.773   0.000  0.00  0.00           C+0
CONECT    1   11   20                                                       
CONECT    2   17   24                                                       
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   24                                                            
CONECT    6   10   12                                                       
CONECT    7   11   13   15                                                  
CONECT    8   22                                                            
CONECT    9   24                                                            
CONECT   10    6   11   12                                                  
CONECT   11    1    7   10   14                                             
CONECT   12    6   10   13                                                  
CONECT   13    7   12                                                       
CONECT   14   11   16   17                                                  
CONECT   15    7   16   18                                                  
CONECT   16   14   15   19                                                  
CONECT   17    2   14                                                       
CONECT   18    3   15   21                                                  
CONECT   19    4   16   22                                                  
CONECT   20    1                                                            
CONECT   21   18   22   23                                                  
CONECT   22    8   19   21                                                  
CONECT   23   21                                                            
CONECT   24    2    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0014450
HETATM    1  C1  UNL     1      -0.089  -2.620   2.652  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.269  -2.488   1.334  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.585  -1.747   0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.741  -0.342   1.033  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.882   0.338   0.292  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.972   1.679   0.800  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.949   2.521   0.281  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.121   3.859   0.713  1.00  0.00           N  
HETATM    9  O3  UNL     1      -3.714   2.081  -0.611  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.508   0.288   0.527  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.966  -0.422  -0.493  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.201  -0.006  -1.183  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.629  -0.690  -2.155  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.946   1.176  -0.777  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.187   1.638  -1.432  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.465   1.867   0.245  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.161   3.023   0.671  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.243   1.474   0.945  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.779   2.132   1.924  1.00  0.00           O  
HETATM   20  N3  UNL     1       0.097  -1.530  -0.722  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.383  -2.511  -1.656  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.656  -3.037  -1.084  1.00  0.00           C  
HETATM   23  N4  UNL     1      -2.690  -2.080  -0.853  1.00  0.00           N  
HETATM   24  C15 UNL     1      -1.864  -2.455   0.261  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.080  -3.114   2.730  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.643  -3.353   3.103  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.009  -1.708   3.246  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.846  -0.235   2.128  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.851  -0.123   0.490  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.610   0.427  -0.772  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.438   4.567   0.023  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.926   4.104   1.709  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.891   2.109  -0.701  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.954   2.316  -2.264  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.776   0.787  -1.874  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.828   3.043   1.476  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.991   3.903   0.141  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.382  -3.298  -1.823  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.595  -2.016  -2.616  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.975  -4.080  -1.314  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.696  -2.402  -0.744  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.266  -3.075   1.072  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   20   24
CONECT    4    5   10   28
CONECT    5    6   29   30
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   31   32
CONECT   10   11   11   18
CONECT   11   12   20
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   33   34   35
CONECT   16   17   18
CONECT   17   36   37
CONECT   18   19   19
CONECT   20   21
CONECT   21   22   38   39
CONECT   22   23   24   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0014450
     RDKit          3D
Mitomycin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.0895   -2.6197    2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -2.4880    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.7467    0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7411   -0.3424    1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816    0.3382    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.6789    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    2.5213    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.8589    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.0813   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.2879    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.4223   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.0055   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.6904   -2.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1756   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.6377   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.8668    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    3.0226    0.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.4739    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    2.1318    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.5303   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.5113   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -3.0373   -1.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6896   -2.0795   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -2.4548    0.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -3.1140    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -3.3535    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.7081    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.2346    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.1227    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.4271   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    4.5668    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    4.1036    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.1094   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    2.3162   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.7866   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    3.0433    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    3.9033    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -3.2979   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -2.0156   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -4.0805   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.4017   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -3.0746    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  3  1  0
 24 22  1  0
 24  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Amino-9alpha-methoxymitosane	ChEBI
Ametycine	ChEBI
Mitocin-C	ChEBI
MMC	ChEBI
Mutamycin	ChEBI
Mitomycin C	Kegg
Muamycin	Kegg
7-Amino-9a-methoxymitosane	Generator
7-Amino-9α-methoxymitosane	Generator
Mitamycin	HMDB
Mitocin C	HMDB
Mitomycin-C	HMDB
MitocinC	HMDB
Mitomycin	ChEBI

Chemical Formula

C₁₅H₁₈N₄O₅

Average Molecular Weight

334.3272

Monoisotopic Molecular Weight

334.127719706

IUPAC Name

[(4S,6S,7R,8S)-11-amino-7-methoxy-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 c

CAS Registry Number

50-07-7

SMILES

CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

InChI Identifier

InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

InChI Key

NWIBSHFKIJFRCO-WUDYKRTCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolequinones

Direct Parent

Mitomycins

Alternative Parents

Substituents

Mitomycin
Indole
Quinone
Pyrrolizine
1,4-diazinane
Piperazine
Pyrrolidine
Vinylogous amide
Pyrroline
Ketone
Aziridine
Carboximidic acid derivative
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Imine
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

mitomycin (CHEBI:27504 )
Quinones (C06681 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 360 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.1 g/L	Not Available
LogP	-1.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	169.545	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000925

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.3	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.27 m³·mol⁻¹	ChemAxon
Polarizability	32.77 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
DarkChem	[M+H]+	174.527	31661259
DarkChem	[M-H]-	171.969	31661259
DeepCCS	[M-2H]-	213.634	30932474
DeepCCS	[M+Na]+	188.444	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mitomycin	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O	4496.5	Standard polar	33892256
Mitomycin	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O	2808.8	Standard non polar	33892256
Mitomycin	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O	3053.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mitomycin,1TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	2938.2	Semi standard non polar	33892256
Mitomycin,1TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	2828.4	Standard non polar	33892256
Mitomycin,1TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	4939.1	Standard polar	33892256
Mitomycin,1TMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3003.2	Semi standard non polar	33892256
Mitomycin,1TMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2781.3	Standard non polar	33892256
Mitomycin,1TMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4839.4	Standard polar	33892256
Mitomycin,1TMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2954.3	Semi standard non polar	33892256
Mitomycin,1TMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2783.1	Standard non polar	33892256
Mitomycin,1TMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	5102.0	Standard polar	33892256
Mitomycin,2TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2973.7	Semi standard non polar	33892256
Mitomycin,2TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2909.3	Standard non polar	33892256
Mitomycin,2TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4598.5	Standard polar	33892256
Mitomycin,2TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	2953.3	Semi standard non polar	33892256
Mitomycin,2TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	2899.4	Standard non polar	33892256
Mitomycin,2TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	4794.0	Standard polar	33892256
Mitomycin,2TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2895.3	Semi standard non polar	33892256
Mitomycin,2TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2919.7	Standard non polar	33892256
Mitomycin,2TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	4695.0	Standard polar	33892256
Mitomycin,2TMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2921.8	Semi standard non polar	33892256
Mitomycin,2TMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2841.0	Standard non polar	33892256
Mitomycin,2TMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4487.7	Standard polar	33892256
Mitomycin,2TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2937.9	Semi standard non polar	33892256
Mitomycin,2TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2880.8	Standard non polar	33892256
Mitomycin,2TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	4553.9	Standard polar	33892256
Mitomycin,3TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2960.8	Semi standard non polar	33892256
Mitomycin,3TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2973.3	Standard non polar	33892256
Mitomycin,3TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4304.5	Standard polar	33892256
Mitomycin,3TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2908.5	Semi standard non polar	33892256
Mitomycin,3TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2948.4	Standard non polar	33892256
Mitomycin,3TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3960.7	Standard polar	33892256
Mitomycin,3TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2919.1	Semi standard non polar	33892256
Mitomycin,3TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3006.7	Standard non polar	33892256
Mitomycin,3TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	4194.7	Standard polar	33892256
Mitomycin,3TMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2903.3	Semi standard non polar	33892256
Mitomycin,3TMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2974.8	Standard non polar	33892256
Mitomycin,3TMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	4511.8	Standard polar	33892256
Mitomycin,3TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2879.2	Semi standard non polar	33892256
Mitomycin,3TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2924.8	Standard non polar	33892256
Mitomycin,3TMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	4146.1	Standard polar	33892256
Mitomycin,4TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	2932.4	Semi standard non polar	33892256
Mitomycin,4TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3042.2	Standard non polar	33892256
Mitomycin,4TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3733.3	Standard polar	33892256
Mitomycin,4TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2931.8	Semi standard non polar	33892256
Mitomycin,4TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3069.4	Standard non polar	33892256
Mitomycin,4TMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3937.9	Standard polar	33892256
Mitomycin,4TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2906.0	Semi standard non polar	33892256
Mitomycin,4TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3040.9	Standard non polar	33892256
Mitomycin,4TMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3581.0	Standard polar	33892256
Mitomycin,5TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	2956.4	Semi standard non polar	33892256
Mitomycin,5TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3144.0	Standard non polar	33892256
Mitomycin,5TMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C	3374.0	Standard polar	33892256
Mitomycin,1TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	3160.4	Semi standard non polar	33892256
Mitomycin,1TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	3068.9	Standard non polar	33892256
Mitomycin,1TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	4903.1	Standard polar	33892256
Mitomycin,1TBDMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3212.1	Semi standard non polar	33892256
Mitomycin,1TBDMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3019.6	Standard non polar	33892256
Mitomycin,1TBDMS,isomer #2	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4790.8	Standard polar	33892256
Mitomycin,1TBDMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3110.9	Semi standard non polar	33892256
Mitomycin,1TBDMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	2998.7	Standard non polar	33892256
Mitomycin,1TBDMS,isomer #3	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	5101.8	Standard polar	33892256
Mitomycin,2TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3394.1	Semi standard non polar	33892256
Mitomycin,2TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3333.4	Standard non polar	33892256
Mitomycin,2TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4464.1	Standard polar	33892256
Mitomycin,2TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	3314.8	Semi standard non polar	33892256
Mitomycin,2TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	3303.3	Standard non polar	33892256
Mitomycin,2TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	4726.5	Standard polar	33892256
Mitomycin,2TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3264.4	Semi standard non polar	33892256
Mitomycin,2TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3331.7	Standard non polar	33892256
Mitomycin,2TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4637.6	Standard polar	33892256
Mitomycin,2TBDMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3309.4	Semi standard non polar	33892256
Mitomycin,2TBDMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3239.9	Standard non polar	33892256
Mitomycin,2TBDMS,isomer #4	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4441.0	Standard polar	33892256
Mitomycin,2TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3303.5	Semi standard non polar	33892256
Mitomycin,2TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3286.3	Standard non polar	33892256
Mitomycin,2TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4479.9	Standard polar	33892256
Mitomycin,3TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3525.3	Semi standard non polar	33892256
Mitomycin,3TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3533.6	Standard non polar	33892256
Mitomycin,3TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4293.0	Standard polar	33892256
Mitomycin,3TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3500.8	Semi standard non polar	33892256
Mitomycin,3TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3506.3	Standard non polar	33892256
Mitomycin,3TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	4022.7	Standard polar	33892256
Mitomycin,3TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3468.6	Semi standard non polar	33892256
Mitomycin,3TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3565.4	Standard non polar	33892256
Mitomycin,3TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4174.2	Standard polar	33892256
Mitomycin,3TBDMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3441.2	Semi standard non polar	33892256
Mitomycin,3TBDMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3529.8	Standard non polar	33892256
Mitomycin,3TBDMS,isomer #4	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4480.8	Standard polar	33892256
Mitomycin,3TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3458.9	Semi standard non polar	33892256
Mitomycin,3TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3483.2	Standard non polar	33892256
Mitomycin,3TBDMS,isomer #5	CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4152.3	Standard polar	33892256
Mitomycin,4TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3683.6	Semi standard non polar	33892256
Mitomycin,4TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3745.0	Standard non polar	33892256
Mitomycin,4TBDMS,isomer #1	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@@H]1N[C@@H]12	3908.7	Standard polar	33892256
Mitomycin,4TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3655.0	Semi standard non polar	33892256
Mitomycin,4TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3763.0	Standard non polar	33892256
Mitomycin,4TBDMS,isomer #2	CO[C@@]12[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	4045.0	Standard polar	33892256
Mitomycin,4TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3638.7	Semi standard non polar	33892256
Mitomycin,4TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3747.3	Standard non polar	33892256
Mitomycin,4TBDMS,isomer #3	CO[C@@]12[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1C[C@H]1[C@@H]2N1[Si](C)(C)C(C)(C)C	3811.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mitomycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9032000000-addf881f05b59bd45e65	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitomycin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mitomycin 40V, Positive-QTOF	splash10-00l6-0950000000-a3b5f2c191b66d80a863	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mitomycin 20V, Positive-QTOF	splash10-0006-0090000000-894659e6d592c7512847	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mitomycin 10V, Positive-QTOF	splash10-0006-0090000000-e936bf9eaf319819a3cd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 10V, Positive-QTOF	splash10-00kr-1039000000-d46d2d90cca8822c99bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 20V, Positive-QTOF	splash10-0603-2094000000-94a0851dbf07fb7b2ede	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 40V, Positive-QTOF	splash10-0a4l-9010000000-93ec12977feffeac422b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 10V, Negative-QTOF	splash10-0006-9012000000-22f59cef40bc61653f39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 20V, Negative-QTOF	splash10-0006-9000000000-0e9aba8bfa2e95134f7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 40V, Negative-QTOF	splash10-0006-9010000000-fdd39ddcbff28d118e30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 10V, Negative-QTOF	splash10-0006-0093000000-0f143a27a21adb246823	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 20V, Negative-QTOF	splash10-0036-3091000000-9147b389119a364d0a6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 40V, Negative-QTOF	splash10-0006-4093000000-4df228a8d47a45ccd618	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 10V, Positive-QTOF	splash10-00dm-0090000000-378c12a5c718b619eafc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 20V, Positive-QTOF	splash10-0006-0092000000-1f40ea88019c1692b82c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitomycin 40V, Positive-QTOF	splash10-00kf-1095000000-4c654596a0b5503fe79d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00305	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00305	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00305

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018668

Chemspider ID

5544

KEGG Compound ID

C06681

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mitomycin

METLIN ID

Not Available

PubChem Compound

5746

PDB ID

Not Available

ChEBI ID

27504

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

Enzymes

Enzyme Details

1. NADPH--cytochrome P450 reductase

General function:: Involved in oxidoreductase activity
Specific function:: This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:: POR
Uniprot ID:: P16435
Molecular weight:: 77047.575

References

Bligh HF, Bartoszek A, Robson CN, Hickson ID, Kasper CB, Beggs JD, Wolf CR: Activation of mitomycin C by NADPH:cytochrome P-450 reductase. Cancer Res. 1990 Dec 15;50(24):7789-92. [PubMed:2123741 ]
Vromans RM, van de Straat R, Groeneveld M, Vermeulen NP: One-electron reduction of mitomycin c by rat liver: role of cytochrome P-450 and NADPH-cytochrome P-450 reductase. Xenobiotica. 1990 Sep;20(9):967-78. [PubMed:2122607 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Nagy H, Goda K, Fenyvesi F, Bacso Z, Szilasi M, Kappelmayer J, Lustyik G, Cianfriglia M, Szabo G Jr: Distinct groups of multidrug resistance modulating agents are distinguished by competition of P-glycoprotein-specific antibodies. Biochem Biophys Res Commun. 2004 Mar 19;315(4):942-9. [PubMed:14985103 ]

Showing metabocard for Mitomycin (HMDB0014450)

MOL for HMDB0014450 (Mitomycin)

3D MOL for HMDB0014450 (Mitomycin)

3D SDF for HMDB0014450 (Mitomycin)

3D-SDF for HMDB0014450 (Mitomycin)

PDB for HMDB0014450 (Mitomycin)

3D PDB for HMDB0014450 (Mitomycin)

SMILES for HMDB0014450 (Mitomycin)

INCHI for HMDB0014450 (Mitomycin)

Structure for HMDB0014450 (Mitomycin)

3D Structure for HMDB0014450 (Mitomycin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References