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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:16:57 UTC

Update Date

2021-09-26 22:56:52 UTC

HMDB ID

HMDB0247274

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antibiotic M83

Description

Antibiotic M83 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 small amount of articles have been published on Antibiotic M83. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antibiotic m83 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antibiotic M83 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

  Mrv1652309112102172D          

 31 35  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
    2.8628    2.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    3.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.8526    0.0000 N   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
   -1.0381    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0248481
     RDKit          3D
7-N-(p-Hydroxyphenyl)-mitomycin C
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4903   -0.6279    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -1.3099    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.6326    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.5715    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.5657   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    2.1391   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    3.0826   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    3.6233   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.4567   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.0729   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.2781   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0699   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.2181   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.5341   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3284   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3364   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.1999   -1.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.3216   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.0650    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0565    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.5838    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    0.7274    2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.9750    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8451   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.4511   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.5846   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -1.5642   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.2463   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.0185   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -0.3296    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.7360    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.3111    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.4002    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.1370    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    1.0993    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.4535   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    1.2760   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    3.3569    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637    4.2848   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.6414   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.9909   -3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.9624   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.5205   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.4823    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.2438    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    1.5561    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.3926   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.1596   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -2.9295    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.7743   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.3073   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -0.3819    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.6269    1.6916 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
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27  3  1  0
 31 29  1  0
 31  3  1  0
 25 10  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv1652309112102172D          

 31 35  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
    2.8628    2.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    3.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.8526    0.0000 N   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
   -1.0381    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247274

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=CC=C(O)C=C2)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)

> <INCHI_KEY>
HNTGDFCASLOZEZ-UHFFFAOYSA-N

> <FORMULA>
C21H22N4O6

> <MOLECULAR_WEIGHT>
426.429

> <EXACT_MASS>
426.153934444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08657196748139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-[(4-hydroxyphenyl)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 carbamate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-1.1886345815854635

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.028611736377984

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8889837906429041

> <JCHEM_PKA_STRONGEST_BASIC>
6.796488785473473

> <JCHEM_POLAR_SURFACE_AREA>
153.13

> <JCHEM_REFRACTIVITY>
111.5828

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-[(4-hydroxyphenyl)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 carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248481
     RDKit          3D
7-N-(p-Hydroxyphenyl)-mitomycin C
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4903   -0.6279    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -1.3099    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.6326    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.5715    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.5657   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    2.1391   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    3.0826   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    3.6233   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.4567   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.0729   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.2781   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0699   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.2181   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.5341   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3284   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3364   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.1999   -1.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.3216   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.0650    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0565    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.5838    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    0.7274    2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.9750    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8451   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.4511   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.5846   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -1.5642   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.2463   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.0185   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -0.3296    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.7360    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.3111    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.4002    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.1370    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    1.0993    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.4535   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    1.2760   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    3.3569    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637    4.2848   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.6414   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.9909   -3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.9624   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.5205   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.4823    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.2438    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    1.5561    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.3926   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.1596   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -2.9295    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.7743   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.3073   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -0.3819    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.6269    1.6916 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
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27  3  1  0
 31 29  1  0
 31  3  1  0
 25 10  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  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       5.344   4.765   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.491   6.298   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.892   6.937   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.237   7.192   0.000  0.00  0.00           N+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
HETATM   25  C   UNK     0      -1.938   3.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.407   3.661   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.740   5.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.605   6.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.136   5.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.803   4.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.939   7.709   0.000  0.00  0.00           O+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   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0248481
HETATM    1  C1  UNL     1      -1.490  -0.628   2.927  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.681  -1.310   1.766  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.410  -0.633   0.771  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.659   0.571   0.426  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.210   1.566  -0.510  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.433   2.139  -0.106  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.114   3.083  -0.830  1.00  0.00           C  
HETATM    8  N1  UNL     1      -5.335   3.623  -0.379  1.00  0.00           N  
HETATM    9  O3  UNL     1      -3.610   3.457  -1.925  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.487  -0.073  -0.298  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.844  -1.278  -0.731  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.146  -2.070  -1.463  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.181  -3.218  -1.881  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.466  -1.534  -1.694  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.500  -2.328  -2.443  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.848  -0.336  -1.273  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.153   0.200  -1.498  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.109   0.322  -0.459  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.855  -0.065   0.835  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.795   0.056   1.847  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.035   0.584   1.555  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.016   0.727   2.538  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.312   0.975   0.279  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.352   0.845  -0.730  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.844   0.451  -0.539  1.00  0.00           C  
HETATM   26  O6  UNL     1       1.198   1.585  -0.137  1.00  0.00           O  
HETATM   27  N3  UNL     1      -2.168  -1.564  -0.385  1.00  0.00           N  
HETATM   28  C19 UNL     1      -3.416  -2.246  -0.539  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.281  -1.019  -0.465  1.00  0.00           C  
HETATM   30  N4  UNL     1      -4.982  -0.330   0.443  1.00  0.00           N  
HETATM   31  C21 UNL     1      -3.808  -0.736   0.994  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.427  -0.311   3.433  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.060  -1.400   3.659  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.698   0.137   2.894  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.212   1.099   1.278  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.495   2.454  -0.495  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.175   1.276  -1.581  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.701   3.357   0.557  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.864   4.285  -0.981  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.161  -1.641  -2.983  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.971  -2.991  -3.137  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.009  -2.962  -1.697  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.434   0.521  -2.455  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.899  -0.482   1.108  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.607  -0.244   2.868  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.107   1.556   3.092  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.262   1.393  -0.005  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.580   1.160  -1.748  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.537  -2.929   0.313  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.529  -2.774  -1.498  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.908  -0.307  -1.268  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.892  -0.382   0.861  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.051  -1.627   1.692  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   27   31
CONECT    4    5   10   35
CONECT    5    6   36   37
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   38   39
CONECT   10   11   11   25
CONECT   11   12   27
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   40   41   42
CONECT   16   17   25
CONECT   17   18   43
CONECT   18   19   19   24
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   48
CONECT   25   26   26
CONECT   27   28
CONECT   28   29   49   50
CONECT   29   30   31   51
CONECT   30   31   52
CONECT   31   53
END

HMDB0248481
     RDKit          3D
7-N-(p-Hydroxyphenyl)-mitomycin C
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4903   -0.6279    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -1.3099    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.6326    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.5715    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.5657   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    2.1391   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    3.0826   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    3.6233   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.4567   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.0729   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.2781   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0699   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.2181   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.5341   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3284   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3364   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.1999   -1.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.3216   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.0650    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0565    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.5838    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    0.7274    2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.9750    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8451   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.4511   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.5846   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -1.5642   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.2463   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.0185   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -0.3296    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.7360    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.3111    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.4002    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.1370    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    1.0993    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.4535   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    1.2760   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    3.3569    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637    4.2848   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.6414   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.9909   -3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.9624   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.5205   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.4823    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.2438    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    1.5561    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.3926   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.1596   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -2.9295    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.7743   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.3073   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -0.3819    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.6269    1.6916 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
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27  3  1  0
 31 29  1  0
 31  3  1  0
 25 10  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₄O₆

Average Molecular Weight

426.429

Monoisotopic Molecular Weight

426.153934444

IUPAC Name

{11-[(4-hydroxyphenyl)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 carbamate

Traditional Name

{11-[(4-hydroxyphenyl)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 carbamate

CAS Registry Number

Not Available

SMILES

COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=CC=C(O)C=C2)=C(C)C1=O

InChI Identifier

InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)

InChI Key

HNTGDFCASLOZEZ-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
Aminophenol
P-aminophenol
Aniline or substituted anilines
Pyrrolizine
Quinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Piperazine
Vinylogous amide
Carbamic acid ester
Pyrrolidine
Pyrroline
Ketone
Azacycle
Enamine
Secondary aliphatic amine
Aziridine
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.94	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.58 m³·mol⁻¹	ChemAxon
Polarizability	43.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	230.739	30932474
DeepCCS	[M+Na]+	205.968	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic M83,1TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	3902.1	Semi standard non polar	33892256
Antibiotic M83,1TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	3647.3	Standard non polar	33892256
Antibiotic M83,1TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	5620.1	Standard polar	33892256
Antibiotic M83,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	3890.6	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	3641.0	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	5220.4	Standard polar	33892256
Antibiotic M83,2TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3696.3	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3447.3	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	5093.7	Standard polar	33892256
Antibiotic M83,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3837.0	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3596.9	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	5269.1	Standard polar	33892256
Antibiotic M83,2TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	3839.5	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	3703.4	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	5299.4	Standard polar	33892256
Antibiotic M83,2TMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3641.1	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3531.4	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	4995.2	Standard polar	33892256
Antibiotic M83,2TMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3821.0	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3692.8	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	5139.2	Standard polar	33892256
Antibiotic M83,2TMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3594.2	Semi standard non polar	33892256
Antibiotic M83,2TMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3468.3	Standard non polar	33892256
Antibiotic M83,2TMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	5122.7	Standard polar	33892256
Antibiotic M83,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	3822.2	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	3705.2	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1NC12	4982.1	Standard polar	33892256
Antibiotic M83,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3685.3	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3536.9	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	4636.0	Standard polar	33892256
Antibiotic M83,3TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3826.7	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3680.2	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	4840.3	Standard polar	33892256
Antibiotic M83,3TMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3641.2	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3506.6	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	4770.7	Standard polar	33892256
Antibiotic M83,3TMS,isomer #5	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3604.5	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #5	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3621.2	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #5	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	4712.4	Standard polar	33892256
Antibiotic M83,3TMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3764.1	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3738.8	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	4880.3	Standard polar	33892256
Antibiotic M83,3TMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3603.1	Semi standard non polar	33892256
Antibiotic M83,3TMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3583.9	Standard non polar	33892256
Antibiotic M83,3TMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	4566.3	Standard polar	33892256
Antibiotic M83,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3660.4	Semi standard non polar	33892256
Antibiotic M83,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	3635.0	Standard non polar	33892256
Antibiotic M83,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1NC12	4409.6	Standard polar	33892256
Antibiotic M83,4TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3783.8	Semi standard non polar	33892256
Antibiotic M83,4TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	3737.1	Standard non polar	33892256
Antibiotic M83,4TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C	4643.4	Standard polar	33892256
Antibiotic M83,4TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3656.7	Semi standard non polar	33892256
Antibiotic M83,4TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3601.9	Standard non polar	33892256
Antibiotic M83,4TMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	4310.1	Standard polar	33892256
Antibiotic M83,4TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3609.7	Semi standard non polar	33892256
Antibiotic M83,4TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3672.1	Standard non polar	33892256
Antibiotic M83,4TMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	4377.0	Standard polar	33892256
Antibiotic M83,5TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3673.3	Semi standard non polar	33892256
Antibiotic M83,5TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	3694.9	Standard non polar	33892256
Antibiotic M83,5TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C	4139.4	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	4295.8	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	4046.8	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	5206.9	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4104.8	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	3845.7	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	5089.9	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4266.8	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	3992.9	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	5292.9	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	4251.8	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	4084.5	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #4	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1NC12	5226.4	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4065.2	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	3919.7	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #5	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4942.7	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4253.0	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4084.5	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #6	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	5140.0	Standard polar	33892256
Antibiotic M83,2TBDMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4039.1	Semi standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	3846.4	Standard non polar	33892256
Antibiotic M83,2TBDMS,isomer #7	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	5104.0	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	4391.0	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	4242.2	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1NC12	5001.4	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4285.8	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4085.7	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4711.5	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4418.6	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4220.7	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4930.2	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4273.9	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4049.9	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #4	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4862.2	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #5	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4227.8	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #5	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4146.5	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #5	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4731.0	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4365.2	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4266.0	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #6	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4915.0	Standard polar	33892256
Antibiotic M83,3TBDMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4225.0	Semi standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4115.1	Standard non polar	33892256
Antibiotic M83,3TBDMS,isomer #7	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4664.8	Standard polar	33892256
Antibiotic M83,4TBDMS,isomer #1	COC12C(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(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4437.0	Semi standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #1	COC12C(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(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4309.9	Standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #1	COC12C(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(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1NC12	4542.2	Standard polar	33892256
Antibiotic M83,4TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4548.7	Semi standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4403.0	Standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(NC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4791.7	Standard polar	33892256
Antibiotic M83,4TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4464.7	Semi standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4280.3	Standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #3	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4507.9	Standard polar	33892256
Antibiotic M83,4TBDMS,isomer #4	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4434.3	Semi standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #4	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4346.6	Standard non polar	33892256
Antibiotic M83,4TBDMS,isomer #4	COC12C(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(C4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1[Si](C)(C)C(C)(C)C	4514.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9204000000-1207238458fac1a91dab	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic M83 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - Antibiotic M83 10V, Positive-QTOF	splash10-015i-0009000000-adb490501e5833cce7c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic M83 20V, Positive-QTOF	splash10-00kr-0009100000-a24578dba4de0f0454c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic M83 40V, Positive-QTOF	splash10-03e9-5829500000-1b26a09dd3b2127bc476	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic M83 10V, Negative-QTOF	splash10-001i-0009300000-d459b6757ab2e9198c15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic M83 20V, Negative-QTOF	splash10-00ec-2029000000-8dc75c331515978514a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic M83 40V, Negative-QTOF	splash10-007c-5029200000-953a95ab4433eee950c5	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	¹³C NMR Spectrum (1D, 300 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, 400 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, 500 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	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

8223659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10048096

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 Antibiotic M83 (HMDB0247274)

MOL for HMDB0247274 (Antibiotic M83)

3D MOL for HMDB0247274 (Antibiotic M83)

3D SDF for HMDB0247274 (Antibiotic M83)

3D-SDF for HMDB0247274 (Antibiotic M83)

PDB for HMDB0247274 (Antibiotic M83)

3D PDB for HMDB0247274 (Antibiotic M83)

SMILES for HMDB0247274 (Antibiotic M83)

INCHI for HMDB0247274 (Antibiotic M83)

Structure for HMDB0247274 (Antibiotic M83)

3D Structure for HMDB0247274 (Antibiotic M83)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra