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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:37:48 UTC

Update Date

2021-09-26 23:00:50 UTC

HMDB ID

HMDB0249770

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefotiam hexetil

Description

Cefotiam hexetil belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review a small amount of articles have been published on Cefotiam hexetil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefotiam hexetil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefotiam hexetil 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

  Mrv1652309112108382D          

 46 50  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END

HMDB0249770
     RDKit          3D
Cefotiam hexetil
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.5273    4.0682   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112108382D          

 46 50  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1457    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    3.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    4.2519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    2.9334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0213   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  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
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249770

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N)=N3)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)

> <INCHI_KEY>
VVFDMWZLBPUKTD-UHFFFAOYSA-N

> <FORMULA>
C27H37N9O7S3

> <MOLECULAR_WEIGHT>
695.83

> <EXACT_MASS>
695.197808089

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.09470016833268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.549302036999999

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.50056136751094

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.209347220025522

> <JCHEM_PKA_STRONGEST_BASIC>
8.363470869071422

> <JCHEM_POLAR_SURFACE_AREA>
196.99

> <JCHEM_REFRACTIVITY>
184.83899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249770
     RDKit          3D
Cefotiam hexetil
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.5273    4.0682   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.6754   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.7509   -2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    0.7445   -2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.7059   -1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.2855   -3.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -1.2131   -3.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -2.3925   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -3.1370   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -3.7428   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -3.2745   -4.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -1.7577   -4.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.4777   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6861    0.8425    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9177    0.4538    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4510   -2.2203    1.5605 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -3.3677    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8784   -4.9326    3.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -4.1838    3.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -4.3179    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7295   -7.5383    3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -7.2197    4.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9195    1.9815   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3821    4.7103   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    4.4534    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9295    3.7087    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    4.8343    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2509   -2.0005   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -3.9026   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -2.3847   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -3.5595   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -4.8526   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -3.7879   -4.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -3.5397   -5.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.3309   -4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.5339   -5.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.4504    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.5675    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -4.5747    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.3564    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -5.4027    4.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3686   -8.5927    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7336   -8.1173    5.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8393    3.4005    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    4.3105   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 81  1  0
 42 82  1  0
 42 83  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.667  -1.540   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.258   0.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.564   0.564   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.962   2.051   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.127   3.140   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.614   2.742   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.272   4.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.817   5.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.576   7.238   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       1.948   7.937   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       3.037   6.848   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.338   5.476   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.558   7.089   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.246  -8.605   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.770 -10.070   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -0.770 -10.070   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -1.246  -8.605   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.711  -8.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.031  -6.623   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.495  -6.147   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.640  -7.178   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.816  -4.641   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22                                                            
CONECT   25    7   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0249770
HETATM    1  C1  UNL     1       2.527   4.068  -1.755  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.300   2.675  -1.435  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.298   1.751  -2.587  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.232   0.744  -2.606  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.079   0.706  -1.689  1.00  0.00           O  
HETATM    6  O3  UNL     1       3.336  -0.285  -3.563  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.354  -1.213  -3.428  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.814  -2.392  -2.537  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.046  -3.137  -2.038  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.689  -3.743  -3.239  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.136  -3.274  -4.566  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.966  -1.758  -4.640  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.016   2.478  -0.838  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.742   1.556   0.146  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.686   0.842   0.519  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.590   1.393   0.734  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.918   0.454   1.607  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.026  -0.540   2.077  1.00  0.00           C  
HETATM   19  S1  UNL     1      -0.451  -2.220   1.560  1.00  0.00           S  
HETATM   20  C14 UNL     1       0.801  -3.368   2.061  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.959  -3.670   1.379  1.00  0.00           N  
HETATM   22  N2  UNL     1       2.592  -4.627   1.999  1.00  0.00           N  
HETATM   23  N3  UNL     1       1.878  -4.933   3.045  1.00  0.00           N  
HETATM   24  N4  UNL     1       0.765  -4.184   3.126  1.00  0.00           N  
HETATM   25  C15 UNL     1      -0.239  -4.318   4.170  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.290  -5.342   3.754  1.00  0.00           C  
HETATM   27  N5  UNL     1      -0.683  -6.633   3.485  1.00  0.00           N  
HETATM   28  C17 UNL     1      -1.729  -7.538   3.061  1.00  0.00           C  
HETATM   29  C18 UNL     1      -0.132  -7.220   4.711  1.00  0.00           C  
HETATM   30  C19 UNL     1      -2.304   0.392   2.201  1.00  0.00           C  
HETATM   31  S2  UNL     1      -3.542   0.637   0.913  1.00  0.00           S  
HETATM   32  C20 UNL     1      -2.920   1.981  -0.140  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.398   3.320   0.266  1.00  0.00           C  
HETATM   34  N6  UNL     1      -4.139   4.126  -0.669  1.00  0.00           N  
HETATM   35  C22 UNL     1      -5.382   4.710  -0.335  1.00  0.00           C  
HETATM   36  O6  UNL     1      -5.852   4.453   0.848  1.00  0.00           O  
HETATM   37  C23 UNL     1      -6.097   5.584  -1.241  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.410   6.920  -1.404  1.00  0.00           C  
HETATM   39  C25 UNL     1      -5.125   7.306  -2.756  1.00  0.00           C  
HETATM   40  S3  UNL     1      -4.338   8.786  -2.508  1.00  0.00           S  
HETATM   41  C26 UNL     1      -4.400   8.845  -0.763  1.00  0.00           C  
HETATM   42  N7  UNL     1      -3.858   9.873   0.084  1.00  0.00           N  
HETATM   43  N8  UNL     1      -5.022   7.723  -0.533  1.00  0.00           N  
HETATM   44  C27 UNL     1      -1.930   3.709   0.267  1.00  0.00           C  
HETATM   45  O7  UNL     1      -1.406   4.834   0.204  1.00  0.00           O  
HETATM   46  N9  UNL     1      -1.611   2.329   0.360  1.00  0.00           N  
HETATM   47  H1  UNL     1       2.442   4.346  -2.846  1.00  0.00           H  
HETATM   48  H2  UNL     1       1.670   4.666  -1.302  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.423   4.555  -1.278  1.00  0.00           H  
HETATM   50  H4  UNL     1       3.051   2.218  -0.792  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.148  -0.824  -2.701  1.00  0.00           H  
HETATM   52  H6  UNL     1       3.212  -3.053  -3.155  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.251  -2.000  -1.692  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.726  -3.903  -1.329  1.00  0.00           H  
HETATM   55  H9  UNL     1       5.760  -2.385  -1.576  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.798  -3.560  -3.210  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.555  -4.853  -3.153  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.214  -3.788  -4.854  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.914  -3.540  -5.347  1.00  0.00           H  
HETATM   60  H14 UNL     1       6.001  -1.331  -4.822  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.367  -1.534  -5.533  1.00  0.00           H  
HETATM   62  H16 UNL     1       1.078  -0.450   1.923  1.00  0.00           H  
HETATM   63  H17 UNL     1      -0.130  -0.567   3.228  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.228  -4.575   5.146  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.752  -3.356   4.277  1.00  0.00           H  
HETATM   66  H20 UNL     1      -2.010  -5.403   4.596  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.799  -4.987   2.859  1.00  0.00           H  
HETATM   68  H22 UNL     1      -2.267  -7.209   2.174  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.369  -8.593   3.036  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.492  -7.554   3.903  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.870  -7.615   4.470  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.734  -8.117   5.046  1.00  0.00           H  
HETATM   73  H27 UNL     1      -0.152  -6.503   5.548  1.00  0.00           H  
HETATM   74  H28 UNL     1      -2.450  -0.614   2.629  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.408   1.187   2.984  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.978   1.752  -1.224  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.839   3.400   1.272  1.00  0.00           H  
HETATM   78  H32 UNL     1      -3.767   4.310  -1.660  1.00  0.00           H  
HETATM   79  H33 UNL     1      -6.373   5.116  -2.198  1.00  0.00           H  
HETATM   80  H34 UNL     1      -7.125   5.813  -0.772  1.00  0.00           H  
HETATM   81  H35 UNL     1      -5.386   6.736  -3.659  1.00  0.00           H  
HETATM   82  H36 UNL     1      -2.770   9.855   0.079  1.00  0.00           H  
HETATM   83  H37 UNL     1      -4.388  10.555   0.630  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   13   50
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   12   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   60   61
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   46
CONECT   17   18   30
CONECT   18   19   62   63
CONECT   19   20
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   25
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28   29
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   33   46   76
CONECT   33   34   44   77
CONECT   34   35   78
CONECT   35   36   36   37
CONECT   37   38   79   80
CONECT   38   39   39   43
CONECT   39   40   81
CONECT   40   41
CONECT   41   42   43   43
CONECT   42   82   83
CONECT   44   45   45   46
END

HMDB0249770
     RDKit          3D
Cefotiam hexetil
 83 87  0  0  0  0  0  0  0  0999 V2000
    2.5273    4.0682   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    2.6754   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.7509   -2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    0.7445   -2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.7059   -1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.2855   -3.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -1.2131   -3.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -2.3925   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -3.1370   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -3.7428   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -3.2745   -4.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -1.7577   -4.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.4777   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    1.5562    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.8425    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    1.3930    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.4538    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.5403    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -2.2203    1.5605 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -3.3677    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -3.6697    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -4.6270    1.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -4.9326    3.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -4.1838    3.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -4.3179    4.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -5.3423    3.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -6.6332    3.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -7.5383    3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -7.2197    4.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.3923    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    0.6372    0.9134 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.9815   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    3.3200    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    4.1263   -0.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    4.7103   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    4.4534    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    5.5842   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    6.9198   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    7.3064   -2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    8.7863   -2.5078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    8.8453   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    9.8731    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0216    7.7231   -0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    3.7087    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    4.8343    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    2.3288    0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    4.3458   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    4.6661   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    4.5552   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.2185   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.8238   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -3.0533   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -2.0005   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -3.9026   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -2.3847   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -3.5595   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -4.8526   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -3.7879   -4.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -3.5397   -5.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -1.3309   -4.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.5339   -5.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.4504    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.5675    3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -4.5747    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.3564    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -5.4027    4.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.9874    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -7.2086    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -8.5927    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -7.5539    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -7.6149    4.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -8.1173    5.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -6.5026    5.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.6144    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    1.1868    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.7525   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    3.4005    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    4.3105   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    5.1155   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254    5.8125   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    6.7365   -3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    9.8552    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   10.5547    0.6297 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
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 27 29  1  0
 17 30  1  0
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 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
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 33 44  1  0
 44 45  2  0
 44 46  1  0
 12  7  1  0
 46 16  1  0
 24 20  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 18 62  1  0
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 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 42 82  1  0
 42 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{2-[(1-{[(cyclohexyloxy)carbonyl]oxy}ethoxy)carbonyl]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethanimidate	HMDB
N-{2-[(1-{[(cyclohexyloxy)carbonyl]oxy}ethoxy)carbonyl]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulphanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethanimidate	HMDB
N-{2-[(1-{[(cyclohexyloxy)carbonyl]oxy}ethoxy)carbonyl]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulphanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethanimidic acid	HMDB

Chemical Formula

C₂₇H₃₇N₉O₇S₃

Average Molecular Weight

695.83

Monoisotopic Molecular Weight

695.197808089

IUPAC Name

1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Traditional Name

1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N)=N3)C(=O)N12

InChI Identifier

InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)

InChI Key

VVFDMWZLBPUKTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aryl thioether
2,4-disubstituted 1,3-thiazole
Alkylarylthioether
Meta-thiazine
Carbonic acid diester
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Tetrazole
Thiazole
Amino acid or derivatives
Azetidine
Carboxamide group
Carboxylic acid ester
Carbonic acid derivative
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Monocarboxylic acid or derivatives
Azacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Primary amine
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen 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	2.1	ALOGPS
logP	2.55	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	184.84 m³·mol⁻¹	ChemAxon
Polarizability	69.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]-	270.565	30932474
DeepCCS	[M+Na]+	245.99	30932474
AllCCS	[M+H]+	244.7	32859911
AllCCS	[M+H-H2O]+	244.4	32859911
AllCCS	[M+NH4]+	244.9	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	214.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefotiam hexetil	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N)=N3)C(=O)N12	5364.5	Standard polar	33892256
Cefotiam hexetil	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N)=N3)C(=O)N12	4775.0	Standard non polar	33892256
Cefotiam hexetil	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N)=N3)C(=O)N12	5541.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefotiam hexetil,1TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)C(=O)N12	5611.8	Semi standard non polar	33892256
Cefotiam hexetil,1TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)C(=O)N12	4382.5	Standard non polar	33892256
Cefotiam hexetil,1TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)C(=O)N12	9022.3	Standard polar	33892256
Cefotiam hexetil,1TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)C(=O)N12	5377.6	Semi standard non polar	33892256
Cefotiam hexetil,1TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)C(=O)N12	4435.2	Standard non polar	33892256
Cefotiam hexetil,1TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)C(=O)N12	9121.7	Standard polar	33892256
Cefotiam hexetil,2TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	5394.1	Semi standard non polar	33892256
Cefotiam hexetil,2TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	4456.7	Standard non polar	33892256
Cefotiam hexetil,2TMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	8413.9	Standard polar	33892256
Cefotiam hexetil,2TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	5414.7	Semi standard non polar	33892256
Cefotiam hexetil,2TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	4452.8	Standard non polar	33892256
Cefotiam hexetil,2TMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	8467.4	Standard polar	33892256
Cefotiam hexetil,1TBDMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	5726.0	Semi standard non polar	33892256
Cefotiam hexetil,1TBDMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	4550.1	Standard non polar	33892256
Cefotiam hexetil,1TBDMS,isomer #1	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	8868.0	Standard polar	33892256
Cefotiam hexetil,1TBDMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	5535.3	Semi standard non polar	33892256
Cefotiam hexetil,1TBDMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4587.5	Standard non polar	33892256
Cefotiam hexetil,1TBDMS,isomer #2	CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC2C(N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	8997.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 10V, Positive-QTOF	splash10-0nmi-3000089000-a59e34e61b91ffc765c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 20V, Positive-QTOF	splash10-0pw9-3100194000-11261b23c4f97305c301	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 40V, Positive-QTOF	splash10-00e9-9100111000-663fa65fe0d76ea7f308	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 10V, Negative-QTOF	splash10-006x-0400059000-ed7c2e70bfbae73caa5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 20V, Negative-QTOF	splash10-014i-9800084000-dcf5c9c05d7e5d51abb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotiam hexetil 40V, Negative-QTOF	splash10-0kdm-9700101000-24cb3f3e1591013446b0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2636

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 Cefotiam hexetil (HMDB0249770)

MOL for HMDB0249770 (Cefotiam hexetil)

3D MOL for HMDB0249770 (Cefotiam hexetil)

3D SDF for HMDB0249770 (Cefotiam hexetil)

3D-SDF for HMDB0249770 (Cefotiam hexetil)

PDB for HMDB0249770 (Cefotiam hexetil)

3D PDB for HMDB0249770 (Cefotiam hexetil)

SMILES for HMDB0249770 (Cefotiam hexetil)

INCHI for HMDB0249770 (Cefotiam hexetil)

Structure for HMDB0249770 (Cefotiam hexetil)

3D Structure for HMDB0249770 (Cefotiam hexetil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra