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Showing metabocard for Cephamycin C (HMDB0249812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:42:08 UTC
Update Date2022-11-23 21:54:22 UTC
HMDB IDHMDB0249812
Secondary Accession NumbersNone
Metabolite Identification
Common NameCephamycin C
Description38429-35-5 belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group. Based on a literature review very few articles have been published on 38429-35-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cephamycin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cephamycin C is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249812 (Cephamycin C)


  Mrv1533004251502322D          

 30 31  0  0  0  0            999 V2000
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.2059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -7.0638    0.0000 N   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249812 (Cephamycin C)

HMDB0249812
     RDKit          3D
cephamycin C
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.4193   -4.0291    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -2.9292    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.7941    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -1.4077    0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.4185   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.2653   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.1228   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.9652   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    1.3412   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    1.9566   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    2.1945   -1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    1.1423    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    1.4251    1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    0.0019    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.1702   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -3.0096   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.2005    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -0.5484    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -1.4684   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.1231   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -2.8573    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.7654    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5504   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    1.0343   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    1.7558   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    1.0724   -0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933    2.9991   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    1.5425    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.9504    1.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.8041    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -3.8656    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -4.5116    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -4.8284    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.9256    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.0631    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.1030   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    1.9151   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.7186   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    0.4049   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    2.0544   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.9529   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133    2.9252   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    2.3595   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -0.1471   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.3247   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    2.1953   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    2.3744    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388    1.5006   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    0.1420   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.6328    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.4370   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -1.0489    2.4888 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
M  END
Download

3D SDF for HMDB0249812 (Cephamycin C)


  Mrv1533004251502322D          

 30 31  0  0  0  0            999 V2000
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.2059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -7.0638    0.0000 N   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249812

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)

> <INCHI_KEY>
LXWBXEWUSAABOA-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O9S

> <MOLECULAR_WEIGHT>
446.43

> <EXACT_MASS>
446.110749478

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.941936393602916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(5-amino-5-carboxypentanamido)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-4.086759936768489

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6390229664975267

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6351369747401407

> <JCHEM_PKA_STRONGEST_BASIC>
9.217534697350455

> <JCHEM_POLAR_SURFACE_AREA>
211.57999999999996

> <JCHEM_REFRACTIVITY>
100.39749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(5-amino-5-carboxypentanamido)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249812 (Cephamycin C)

HMDB0249812
     RDKit          3D
cephamycin C
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.4193   -4.0291    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -2.9292    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.7941    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -1.4077    0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.4185   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.2653   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.1228   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.9652   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    1.3412   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    1.9566   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    2.1945   -1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    1.1423    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    1.4251    1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    0.0019    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.1702   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -3.0096   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.2005    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -0.5484    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -1.4684   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.1231   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -2.8573    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.7654    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5504   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    1.0343   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    1.7558   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    1.0724   -0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933    2.9991   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    1.5425    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.9504    1.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -0.8041    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -3.8656    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -4.5116    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -4.8284    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.9256    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.0631    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.1030   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    1.9151   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.7186   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    0.4049   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    2.0544   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.9529   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133    2.9252   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    2.3595   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842   -0.1471   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.3247   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    2.1953   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    2.3744    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388    1.5006   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    0.1420   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.6328    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.4370   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -1.0489    2.4888 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
M  END
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PDB for HMDB0249812 (Cephamycin C)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.184  -6.311   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.414  -4.977   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.874  -3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.207  -1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.541  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.542  -2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.542  -1.127   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.876  -3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.209  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.876  -4.977   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       3.644  -7.851   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       2.874  -9.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -9.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -7.851   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -6.517   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.245  -3.888   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.976  -7.851   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746  -6.517   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.746  -9.185   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.564 -10.518   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334 -11.852   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.564 -13.186   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334 -14.519   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.976 -13.186   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END
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3D PDB for HMDB0249812 (Cephamycin C)

COMPND    HMDB0249812
HETATM    1  C1  UNL     1      -0.419  -4.029   1.324  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.189  -2.929   1.889  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.169  -1.794   1.012  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.145  -1.408   0.705  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.596  -0.418  -0.179  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.802   0.265  -0.840  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.072  -0.123  -0.382  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.260   0.965  -1.369  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.636   1.341  -1.675  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.506   1.957  -0.636  1.00  0.00           C  
HETATM   11  N2  UNL     1      -6.819   2.195  -1.328  1.00  0.00           N  
HETATM   12  C8  UNL     1      -5.759   1.142   0.549  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.279   1.425   1.705  1.00  0.00           O  
HETATM   14  O4  UNL     1      -6.551   0.002   0.460  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.072  -2.170  -0.114  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.991  -3.010  -1.047  1.00  0.00           O  
HETATM   17  N3  UNL     1       1.992  -1.201   0.340  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.275  -0.548   0.135  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.385  -1.468  -0.048  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.531  -1.123  -0.303  1.00  0.00           O  
HETATM   21  O7  UNL     1       4.213  -2.857   0.055  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.358   0.765   0.048  1.00  0.00           C  
HETATM   23  C13 UNL     1       4.560   1.550  -0.139  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.802   1.034  -0.252  1.00  0.00           O  
HETATM   25  C14 UNL     1       6.972   1.756  -0.430  1.00  0.00           C  
HETATM   26  N4  UNL     1       8.189   1.072  -0.529  1.00  0.00           N  
HETATM   27  O9  UNL     1       6.893   2.999  -0.495  1.00  0.00           O  
HETATM   28  C15 UNL     1       2.034   1.542   0.045  1.00  0.00           C  
HETATM   29  S1  UNL     1       0.861   0.950   1.247  1.00  0.00           S  
HETATM   30  C16 UNL     1       1.147  -0.804   1.478  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.476  -3.866   1.062  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.157  -4.512   0.505  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.429  -4.828   2.128  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.943  -1.926   1.211  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.556   0.063   0.554  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.496  -1.103  -0.761  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.731   1.915  -1.001  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.659   0.719  -2.305  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.140   0.405  -2.109  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.602   2.054  -2.582  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.121   2.953  -0.354  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.713   2.925  -2.041  1.00  0.00           H  
HETATM   43  H13 UNL     1      -7.558   2.360  -0.632  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.184  -0.147  -0.328  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.973  -3.325  -0.815  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.354   2.195  -1.070  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.528   2.374   0.684  1.00  0.00           H  
HETATM   48  H18 UNL     1       9.039   1.501  -0.115  1.00  0.00           H  
HETATM   49  H19 UNL     1       8.303   0.142  -1.001  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.245   2.633   0.135  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.625   1.437  -0.996  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.599  -1.049   2.489  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   15   30
CONECT    4    5   34
CONECT    5    6    6    7
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   12   41
CONECT   11   42   43
CONECT   12   13   13   14
CONECT   14   44
CONECT   15   16   16   17
CONECT   17   18   30
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   45
CONECT   22   23   28
CONECT   23   24   46   47
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   48   49
CONECT   28   29   50   51
CONECT   29   30
CONECT   30   52
END
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SMILES for HMDB0249812 (Cephamycin C)

COC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O
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INCHI for HMDB0249812 (Cephamycin C)

InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-[(5-Amino-5-carboxy-1-hydroxypentylidene)amino]-3-[(C-hydroxycarbonimidoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
Chemical FormulaC16H22N4O9S
Average Molecular Weight446.43
Monoisotopic Molecular Weight446.110749478
IUPAC Name7-(5-amino-5-carboxypentanamido)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Name7-(5-amino-5-carboxypentanamido)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O
InChI Identifier
InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)
InChI KeyLXWBXEWUSAABOA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporin 3'-carbamates
Alternative Parents
Substituents
  • Cephalosporin 3'-carbamate
  • Cephamycin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Meta-thiazine
  • N-acyl-amine
  • Fatty amide
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carbamic acid ester
  • Carbonic acid derivative
  • Secondary carboxylic acid amide
  • Azetidine
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Primary amine
  • Primary aliphatic amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.5ALOGPS
logP-4.1ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area211.58 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity100.4 m³·mol⁻¹ChemAxon
Polarizability42.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+206.75830932474
DeepCCS[M-H]-203.58730932474
DeepCCS[M-2H]-239.28230932474
DeepCCS[M+Na]+215.57330932474
AllCCS[M+H]+192.532859911
AllCCS[M+H-H2O]+190.632859911
AllCCS[M+NH4]+194.232859911
AllCCS[M+Na]+194.732859911
AllCCS[M-H]-194.532859911
AllCCS[M+Na-2H]-195.032859911
AllCCS[M+HCOO]-195.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cephamycin CCOC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O4903.1Standard polar33892256
cephamycin CCOC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O3200.8Standard non polar33892256
cephamycin CCOC1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O3831.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cephamycin C,3TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213427.6Semi standard non polar33892256
cephamycin C,3TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213257.2Standard non polar33892256
cephamycin C,3TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC216094.8Standard polar33892256
cephamycin C,3TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213462.5Semi standard non polar33892256
cephamycin C,3TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213311.7Standard non polar33892256
cephamycin C,3TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC216014.6Standard polar33892256
cephamycin C,3TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213596.4Semi standard non polar33892256
cephamycin C,3TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213328.2Standard non polar33892256
cephamycin C,3TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC216182.2Standard polar33892256
cephamycin C,3TMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213457.8Semi standard non polar33892256
cephamycin C,3TMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213379.0Standard non polar33892256
cephamycin C,3TMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC216111.8Standard polar33892256
cephamycin C,3TMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213496.2Semi standard non polar33892256
cephamycin C,3TMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213396.7Standard non polar33892256
cephamycin C,3TMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC216269.6Standard polar33892256
cephamycin C,3TMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213534.1Semi standard non polar33892256
cephamycin C,3TMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213445.3Standard non polar33892256
cephamycin C,3TMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215555.2Standard polar33892256
cephamycin C,3TMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213623.4Semi standard non polar33892256
cephamycin C,3TMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213470.8Standard non polar33892256
cephamycin C,3TMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215678.5Standard polar33892256
cephamycin C,3TMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213528.8Semi standard non polar33892256
cephamycin C,3TMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213452.0Standard non polar33892256
cephamycin C,3TMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215657.7Standard polar33892256
cephamycin C,3TMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213566.4Semi standard non polar33892256
cephamycin C,3TMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213456.2Standard non polar33892256
cephamycin C,3TMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215991.3Standard polar33892256
cephamycin C,3TMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213495.3Semi standard non polar33892256
cephamycin C,3TMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213503.2Standard non polar33892256
cephamycin C,3TMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC216069.8Standard polar33892256
cephamycin C,3TMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213429.7Semi standard non polar33892256
cephamycin C,3TMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213296.4Standard non polar33892256
cephamycin C,3TMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC216087.5Standard polar33892256
cephamycin C,3TMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213403.5Semi standard non polar33892256
cephamycin C,3TMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213263.9Standard non polar33892256
cephamycin C,3TMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC216427.5Standard polar33892256
cephamycin C,3TMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213515.5Semi standard non polar33892256
cephamycin C,3TMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213389.2Standard non polar33892256
cephamycin C,3TMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215553.0Standard polar33892256
cephamycin C,3TMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213450.9Semi standard non polar33892256
cephamycin C,3TMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213356.4Standard non polar33892256
cephamycin C,3TMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215875.3Standard polar33892256
cephamycin C,3TMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213559.3Semi standard non polar33892256
cephamycin C,3TMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213382.3Standard non polar33892256
cephamycin C,3TMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC216011.0Standard polar33892256
cephamycin C,3TMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213461.7Semi standard non polar33892256
cephamycin C,3TMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213401.8Standard non polar33892256
cephamycin C,3TMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215855.6Standard polar33892256
cephamycin C,3TMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213473.7Semi standard non polar33892256
cephamycin C,3TMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213424.4Standard non polar33892256
cephamycin C,3TMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215942.3Standard polar33892256
cephamycin C,3TMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213513.0Semi standard non polar33892256
cephamycin C,3TMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213346.6Standard non polar33892256
cephamycin C,3TMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215865.7Standard polar33892256
cephamycin C,4TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213448.5Semi standard non polar33892256
cephamycin C,4TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213385.0Standard non polar33892256
cephamycin C,4TMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215343.5Standard polar33892256
cephamycin C,4TMS,isomer #10COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213440.7Semi standard non polar33892256
cephamycin C,4TMS,isomer #10COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213502.8Standard non polar33892256
cephamycin C,4TMS,isomer #10COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215539.5Standard polar33892256
cephamycin C,4TMS,isomer #11COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213485.1Semi standard non polar33892256
cephamycin C,4TMS,isomer #11COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213438.3Standard non polar33892256
cephamycin C,4TMS,isomer #11COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215223.1Standard polar33892256
cephamycin C,4TMS,isomer #12COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213615.7Semi standard non polar33892256
cephamycin C,4TMS,isomer #12COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213440.5Standard non polar33892256
cephamycin C,4TMS,isomer #12COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215454.2Standard polar33892256
cephamycin C,4TMS,isomer #13COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213519.8Semi standard non polar33892256
cephamycin C,4TMS,isomer #13COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213439.8Standard non polar33892256
cephamycin C,4TMS,isomer #13COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215433.3Standard polar33892256
cephamycin C,4TMS,isomer #14COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213555.1Semi standard non polar33892256
cephamycin C,4TMS,isomer #14COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213418.1Standard non polar33892256
cephamycin C,4TMS,isomer #14COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC215723.0Standard polar33892256
cephamycin C,4TMS,isomer #15COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213462.9Semi standard non polar33892256
cephamycin C,4TMS,isomer #15COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213481.4Standard non polar33892256
cephamycin C,4TMS,isomer #15COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215787.4Standard polar33892256
cephamycin C,4TMS,isomer #16COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213600.6Semi standard non polar33892256
cephamycin C,4TMS,isomer #16COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213554.1Standard non polar33892256
cephamycin C,4TMS,isomer #16COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215174.0Standard polar33892256
cephamycin C,4TMS,isomer #17COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213513.3Semi standard non polar33892256
cephamycin C,4TMS,isomer #17COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213539.1Standard non polar33892256
cephamycin C,4TMS,isomer #17COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215156.5Standard polar33892256
cephamycin C,4TMS,isomer #18COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213608.0Semi standard non polar33892256
cephamycin C,4TMS,isomer #18COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213566.7Standard non polar33892256
cephamycin C,4TMS,isomer #18COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215278.6Standard polar33892256
cephamycin C,4TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213411.0Semi standard non polar33892256
cephamycin C,4TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213348.0Standard non polar33892256
cephamycin C,4TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC215640.2Standard polar33892256
cephamycin C,4TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213536.3Semi standard non polar33892256
cephamycin C,4TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213356.4Standard non polar33892256
cephamycin C,4TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC215853.0Standard polar33892256
cephamycin C,4TMS,isomer #4COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213403.3Semi standard non polar33892256
cephamycin C,4TMS,isomer #4COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213386.6Standard non polar33892256
cephamycin C,4TMS,isomer #4COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215612.5Standard polar33892256
cephamycin C,4TMS,isomer #5COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213435.8Semi standard non polar33892256
cephamycin C,4TMS,isomer #5COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213392.9Standard non polar33892256
cephamycin C,4TMS,isomer #5COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215787.8Standard polar33892256
cephamycin C,4TMS,isomer #6COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213480.6Semi standard non polar33892256
cephamycin C,4TMS,isomer #6COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213468.9Standard non polar33892256
cephamycin C,4TMS,isomer #6COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215009.9Standard polar33892256
cephamycin C,4TMS,isomer #7COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213587.6Semi standard non polar33892256
cephamycin C,4TMS,isomer #7COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213470.8Standard non polar33892256
cephamycin C,4TMS,isomer #7COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC215193.1Standard polar33892256
cephamycin C,4TMS,isomer #8COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213494.0Semi standard non polar33892256
cephamycin C,4TMS,isomer #8COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213472.1Standard non polar33892256
cephamycin C,4TMS,isomer #8COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215126.5Standard polar33892256
cephamycin C,4TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213548.4Semi standard non polar33892256
cephamycin C,4TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213461.6Standard non polar33892256
cephamycin C,4TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215621.6Standard polar33892256
cephamycin C,5TMS,isomer #1COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213431.5Semi standard non polar33892256
cephamycin C,5TMS,isomer #1COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213474.9Standard non polar33892256
cephamycin C,5TMS,isomer #1COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC214747.9Standard polar33892256
cephamycin C,5TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213498.5Semi standard non polar33892256
cephamycin C,5TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213533.4Standard non polar33892256
cephamycin C,5TMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214884.6Standard polar33892256
cephamycin C,5TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213607.2Semi standard non polar33892256
cephamycin C,5TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213535.5Standard non polar33892256
cephamycin C,5TMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215109.0Standard polar33892256
cephamycin C,5TMS,isomer #12COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213622.2Semi standard non polar33892256
cephamycin C,5TMS,isomer #12COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213650.0Standard non polar33892256
cephamycin C,5TMS,isomer #12COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214875.8Standard polar33892256
cephamycin C,5TMS,isomer #2COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213571.0Semi standard non polar33892256
cephamycin C,5TMS,isomer #2COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213465.9Standard non polar33892256
cephamycin C,5TMS,isomer #2COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC215041.0Standard polar33892256
cephamycin C,5TMS,isomer #3COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213463.6Semi standard non polar33892256
cephamycin C,5TMS,isomer #3COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213469.1Standard non polar33892256
cephamycin C,5TMS,isomer #3COC1(NC(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214986.5Standard polar33892256
cephamycin C,5TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213517.7Semi standard non polar33892256
cephamycin C,5TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC213443.1Standard non polar33892256
cephamycin C,5TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC215425.6Standard polar33892256
cephamycin C,5TMS,isomer #5COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213410.6Semi standard non polar33892256
cephamycin C,5TMS,isomer #5COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213478.9Standard non polar33892256
cephamycin C,5TMS,isomer #5COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC215342.4Standard polar33892256
cephamycin C,5TMS,isomer #6COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213568.3Semi standard non polar33892256
cephamycin C,5TMS,isomer #6COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC213555.2Standard non polar33892256
cephamycin C,5TMS,isomer #6COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC214754.9Standard polar33892256
cephamycin C,5TMS,isomer #7COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213475.1Semi standard non polar33892256
cephamycin C,5TMS,isomer #7COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213555.7Standard non polar33892256
cephamycin C,5TMS,isomer #7COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214688.0Standard polar33892256
cephamycin C,5TMS,isomer #8COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213584.4Semi standard non polar33892256
cephamycin C,5TMS,isomer #8COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213557.3Standard non polar33892256
cephamycin C,5TMS,isomer #8COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214867.8Standard polar33892256
cephamycin C,5TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213588.9Semi standard non polar33892256
cephamycin C,5TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213530.9Standard non polar33892256
cephamycin C,5TMS,isomer #9COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC214906.5Standard polar33892256
cephamycin C,6TMS,isomer #1COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213559.1Semi standard non polar33892256
cephamycin C,6TMS,isomer #1COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC213558.0Standard non polar33892256
cephamycin C,6TMS,isomer #1COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC214504.0Standard polar33892256
cephamycin C,6TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213467.9Semi standard non polar33892256
cephamycin C,6TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213561.5Standard non polar33892256
cephamycin C,6TMS,isomer #2COC1(N(C(=O)CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214448.8Standard polar33892256
cephamycin C,6TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213599.2Semi standard non polar33892256
cephamycin C,6TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213551.6Standard non polar33892256
cephamycin C,6TMS,isomer #3COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214728.2Standard polar33892256
cephamycin C,6TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213597.3Semi standard non polar33892256
cephamycin C,6TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213649.6Standard non polar33892256
cephamycin C,6TMS,isomer #4COC1(N(C(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214455.5Standard polar33892256
cephamycin C,6TMS,isomer #5COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213619.8Semi standard non polar33892256
cephamycin C,6TMS,isomer #5COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC213628.0Standard non polar33892256
cephamycin C,6TMS,isomer #5COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC214600.9Standard polar33892256
cephamycin C,3TBDMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC214056.4Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC213776.7Standard non polar33892256
cephamycin C,3TBDMS,isomer #1COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC215877.5Standard polar33892256
cephamycin C,3TBDMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC214092.1Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC213835.7Standard non polar33892256
cephamycin C,3TBDMS,isomer #10COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC215779.3Standard polar33892256
cephamycin C,3TBDMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC214197.2Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC213816.8Standard non polar33892256
cephamycin C,3TBDMS,isomer #11COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC215930.3Standard polar33892256
cephamycin C,3TBDMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214093.3Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213875.8Standard non polar33892256
cephamycin C,3TBDMS,isomer #12COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215825.4Standard polar33892256
cephamycin C,3TBDMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC214148.2Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC213892.9Standard non polar33892256
cephamycin C,3TBDMS,isomer #13COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC215961.5Standard polar33892256
cephamycin C,3TBDMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214106.3Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213937.5Standard non polar33892256
cephamycin C,3TBDMS,isomer #14COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215341.5Standard polar33892256
cephamycin C,3TBDMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214205.6Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213931.0Standard non polar33892256
cephamycin C,3TBDMS,isomer #15COC1(NC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215453.1Standard polar33892256
cephamycin C,3TBDMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC214154.1Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC213947.1Standard non polar33892256
cephamycin C,3TBDMS,isomer #16COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC215434.5Standard polar33892256
cephamycin C,3TBDMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC214189.0Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213953.6Standard non polar33892256
cephamycin C,3TBDMS,isomer #17COC1(N(C(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215722.4Standard polar33892256
cephamycin C,3TBDMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC214126.7Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC214004.5Standard non polar33892256
cephamycin C,3TBDMS,isomer #18COC1(N(C(=O)CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC215747.8Standard polar33892256
cephamycin C,3TBDMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214063.9Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213795.4Standard non polar33892256
cephamycin C,3TBDMS,isomer #2COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215846.6Standard polar33892256
cephamycin C,3TBDMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC214041.3Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC213793.6Standard non polar33892256
cephamycin C,3TBDMS,isomer #3COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC216176.1Standard polar33892256
cephamycin C,3TBDMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214096.1Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213880.5Standard non polar33892256
cephamycin C,3TBDMS,isomer #4COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215340.5Standard polar33892256
cephamycin C,3TBDMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC214064.5Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213890.3Standard non polar33892256
cephamycin C,3TBDMS,isomer #5COC1(N(C(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215648.8Standard polar33892256
cephamycin C,3TBDMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC214170.2Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC213902.4Standard non polar33892256
cephamycin C,3TBDMS,isomer #6COC1(NC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC215763.8Standard polar33892256
cephamycin C,3TBDMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214073.0Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213916.5Standard non polar33892256
cephamycin C,3TBDMS,isomer #7COC1(N(C(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215609.6Standard polar33892256
cephamycin C,3TBDMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC214107.1Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC213935.7Standard non polar33892256
cephamycin C,3TBDMS,isomer #8COC1(NC(=O)CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC215676.1Standard polar33892256
cephamycin C,3TBDMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC214103.0Semi standard non polar33892256
cephamycin C,3TBDMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC213837.5Standard non polar33892256
cephamycin C,3TBDMS,isomer #9COC1(NC(=O)CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC215612.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-8429700000-2a551a2eb780e7b392142021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephamycin C GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 10V, Positive-QTOFsplash10-0002-0003900000-87f905268e2b938940e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 20V, Positive-QTOFsplash10-000f-1039300000-9b4920cd296e43cf248a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 40V, Positive-QTOFsplash10-00dm-9478000000-08a5754be81f6dd8160f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 10V, Negative-QTOFsplash10-0002-0006900000-6bf5282eeb9cf07044fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 20V, Negative-QTOFsplash10-0006-0090000000-65de84bb7413ec36dd1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephamycin C 40V, Negative-QTOFsplash10-0006-9141000000-dc9df6414f0b06d094c52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110298
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123731
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]