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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:29 UTC

Update Date

2021-09-26 22:58:01 UTC

HMDB ID

HMDB0248002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Acetoxydecarbamoylmitomycin C

Description

10-Acetoxydecarbamoylmitomycin C 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. Based on a literature review a significant number of articles have been published on 10-Acetoxydecarbamoylmitomycin C. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-acetoxydecarbamoylmitomycin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-Acetoxydecarbamoylmitomycin C 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

HMDB0248002
     RDKit          3D
10-Acetoxydecarbamoylmitomycin C
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.1845    1.3493    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.0367    1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.7338    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.2840   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.0212   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -1.3266   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.0371   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.4591   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4588   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.3826   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.5352   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.2244   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    1.0997   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.1551    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -1.4877    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0906    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.4168    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -1.7355    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -2.6375    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.8110   -0.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    3.1010   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    3.6364   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    4.0976   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.7240   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.7394    3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.5895    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8506   -0.1103    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4072   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.5990   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -4.0015   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -3.5797   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.9382   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.8107   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.2644    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053   -0.5955    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -4.0352    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -3.8058    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    3.0598   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    3.6953   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    3.9883   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    4.7840   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    2.5478   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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
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 12 14  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 20  3  1  0
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 24  3  1  0
 18 10  1  0
  1 25  1  0
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 17 37  1  0
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 21 39  1  0
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 24 43  1  0
M  END


  Mrv1652309112103092D          

 24 27  0  0  0  0            999 V2000
   -0.5017   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    1.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.9082    0.0000 N   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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248002

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12C3NC3CN1C1=C(C2COC(C)=O)C(=O)C(N)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c1-6-11(17)14(22)10-8(5-24-7(2)20)16(23-3)15-9(18-15)4-19(16)12(10)13(6)21/h8-9,15,18H,4-5,17H2,1-3H3

> <INCHI_KEY>
RBFIGNNUQCZRCZ-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.5347447691431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl acetate

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.6229586161894147

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.917484808918935

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9396186694350557

> <JCHEM_PKA_STRONGEST_BASIC>
6.800715269689561

> <JCHEM_POLAR_SURFACE_AREA>
120.86999999999999

> <JCHEM_REFRACTIVITY>
84.59220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248002
     RDKit          3D
10-Acetoxydecarbamoylmitomycin C
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.1845    1.3493    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.0367    1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.7338    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.2840   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.0212   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -1.3266   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.0371   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.4591   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4588   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.3826   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.5352   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.2244   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    1.0997   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.1551    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -1.4877    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0906    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.4168    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -1.7355    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -2.6375    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.8110   -0.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    3.1010   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    3.6364   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    4.0976   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.7240   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.7394    3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.5895    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    0.2638    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.1103    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4072   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.5990   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -4.0015   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -3.5797   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.9382   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.8107   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.2644    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053   -0.5955    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -4.0352    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -3.8058    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    3.0598   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    3.6953   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    3.9883   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    4.7840   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    2.5478   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
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      -0.937  -1.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.199  -0.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.135   1.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.000   2.273   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.666   3.777   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.469   1.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.803   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.667  -0.733   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.001  -2.237   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.335   0.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.489  -0.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.816  -0.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.482   1.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.949   1.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.796   2.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.943   4.126   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.689   5.020   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.836   6.553   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.582   7.446   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.237   7.192   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.563   2.985   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.093   3.160   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.951   0.963   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -1.604   1.695   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   10   15   21                                             
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   13   12                                                       
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0248002
HETATM    1  C1  UNL     1       0.185   1.349   2.239  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.970   2.037   1.356  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.846   1.734   0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.178   0.284  -0.195  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.747   0.021  -1.543  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.075  -1.327  -1.773  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.010  -2.037  -1.049  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.340  -3.459  -1.309  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.622  -1.459  -0.118  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.154  -0.383  -0.001  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.089   0.535  -0.186  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.526   0.224  -0.080  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.420   1.100  -0.257  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.866  -1.155   0.244  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.318  -1.488   0.356  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.976  -2.091   0.436  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.396  -3.417   0.750  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.557  -1.736   0.319  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.290  -2.638   0.505  1.00  0.00           O  
HETATM   20  N2  UNL     1      -0.511   1.811  -0.477  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.757   3.101  -1.065  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.598   3.636  -1.385  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.408   4.098  -0.274  1.00  0.00           N  
HETATM   24  C16 UNL     1       1.589   2.724  -0.767  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.425   1.739   3.273  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.887   1.590   2.085  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.389   0.264   2.303  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.851  -0.110   0.582  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.116   0.407  -2.359  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.718   0.599  -1.597  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.508  -4.002  -1.767  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.256  -3.580  -1.932  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.572  -3.938  -0.327  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.713  -1.811  -0.642  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.413  -2.264   1.128  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.905  -0.596   0.637  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.794  -4.035   1.353  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.290  -3.806   0.400  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.405   3.060  -1.963  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.296   3.695  -0.291  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.832   3.988  -2.413  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.166   4.784  -0.429  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.584   2.548  -1.217  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   33
CONECT   10   11   11   18
CONECT   11   12   20
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   34   35   36
CONECT   16   17   18
CONECT   17   37   38
CONECT   18   19   19
CONECT   20   21
CONECT   21   22   39   40
CONECT   22   23   24   41
CONECT   23   24   42
CONECT   24   43
END

HMDB0248002
     RDKit          3D
10-Acetoxydecarbamoylmitomycin C
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.1845    1.3493    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.0367    1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.7338    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.2840   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.0212   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -1.3266   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -2.0371   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.4591   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.4588   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.3826   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.5352   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.2244   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    1.0997   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.1551    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -1.4877    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0906    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.4168    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -1.7355    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -2.6375    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.8110   -0.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    3.1010   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    3.6364   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    4.0976   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.7240   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.7394    3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.5895    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    0.2638    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.1103    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.4072   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.5990   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -4.0015   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -3.5797   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.9382   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.8107   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.2644    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053   -0.5955    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -4.0352    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -3.8058    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    3.0598   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    3.6953   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    3.9883   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    4.7840   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    2.5478   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₉N₃O₅

Average Molecular Weight

333.344

Monoisotopic Molecular Weight

333.132470724

IUPAC Name

{11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl acetate

Traditional Name

{11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

COC12C3NC3CN1C1=C(C2COC(C)=O)C(=O)C(N)=C(C)C1=O

InChI Identifier

InChI=1S/C16H19N3O5/c1-6-11(17)14(22)10-8(5-24-7(2)20)16(23-3)15-9(18-15)4-19(16)12(10)13(6)21/h8-9,15,18H,4-5,17H2,1-3H3

InChI Key

RBFIGNNUQCZRCZ-UHFFFAOYSA-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
Piperazine
1,4-diazinane
Vinylogous amide
Pyrroline
Pyrrolidine
Ketone
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Aziridine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	-0.12	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.59 m³·mol⁻¹	ChemAxon
Polarizability	33.53 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]-	212.711	30932474
DeepCCS	[M+Na]+	187.94	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7786 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	793.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	353.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	707.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	640.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	94.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1167.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	507.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	445.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxydecarbamoylmitomycin C	COC12C3NC3CN1C1=C(C2COC(C)=O)C(=O)C(N)=C(C)C1=O	4051.5	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C	COC12C3NC3CN1C1=C(C2COC(C)=O)C(=O)C(N)=C(C)C1=O	2391.4	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C	COC12C3NC3CN1C1=C(C2COC(C)=O)C(=O)C(N)=C(C)C1=O	2732.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1NC12	2826.4	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1NC12	2638.0	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1NC12	4063.3	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C	2756.5	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C	2605.1	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C	4192.0	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1NC12	2796.0	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1NC12	2689.5	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1NC12	3666.4	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	2816.0	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	2734.2	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3706.8	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	2782.5	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	2789.0	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3359.1	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	3028.6	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	2868.8	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #1	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4041.3	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	2943.4	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	2826.5	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,1TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4292.6	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1NC12	3188.3	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1NC12	3088.4	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1NC12	3747.7	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	3210.5	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	3148.6	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,2TBDMS,isomer #2	COC12C(COC(C)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	3830.3	Standard polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1C2N1[Si](C)(C)C(C)(C)C	3387.4	Semi standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1C2N1[Si](C)(C)C(C)(C)C	3370.2	Standard non polar	33892256
10-Acetoxydecarbamoylmitomycin C,3TBDMS,isomer #1	COC12C(COC(C)=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)N1CC1C2N1[Si](C)(C)C(C)(C)C	3577.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxydecarbamoylmitomycin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9031000000-e168602a3e2e997714b3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 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 - 10-Acetoxydecarbamoylmitomycin C 10V, Negative-QTOF	splash10-001l-0079000000-7e70e1bed4230de3c82f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 20V, Negative-QTOF	splash10-0a4i-9082000000-9b737bc5538e2bca587c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 40V, Negative-QTOF	splash10-0a4l-7094000000-a99194179c39619aaeca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 10V, Positive-QTOF	splash10-006x-0090000000-78f8f6f1b7b0338731b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 20V, Positive-QTOF	splash10-006x-0092000000-5e9d249fce062c3fd313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxydecarbamoylmitomycin C 40V, Positive-QTOF	splash10-00l6-1195000000-b962c7068b855817da74	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74070111

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 10-Acetoxydecarbamoylmitomycin C (HMDB0248002)

MOL for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

3D MOL for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

3D SDF for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

3D-SDF for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

PDB for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

3D PDB for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

SMILES for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

INCHI for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

Structure for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

3D Structure for HMDB0248002 (10-Acetoxydecarbamoylmitomycin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra