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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:37:57 UTC

Update Date

2021-09-26 23:00:50 UTC

HMDB ID

HMDB0249772

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefozopran

Description

Cefozopran, also known as CZOP, 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 significant number of articles have been published on Cefozopran. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefozopran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefozopran 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          

 35 39  0  0  0  0            999 V2000
   -4.7714    4.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    3.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.3728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    1.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  24   1  35  -1
M  END

HMDB0249772
     RDKit          3D
Cefozopran
 52 56  0  0  0  0  0  0  0  0999 V2000
   -7.0591   -2.2767   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.0222   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773   -0.6082   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.6154   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.8618   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    2.0622   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -0.1988   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.0140   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.7352    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -1.1752    2.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.6043    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.3095    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.3418    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5556    2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.7509    1.9610 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7705   -0.5450   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.3320   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.2171    0.0205 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6530    1.5136    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.5937    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    0.3748    1.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.0557    2.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.3284    2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.2113    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.7743    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -0.4354    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2840   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.3772   -2.2519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.9075   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    1.7601   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    3.0283   -0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.9137   -0.9879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152    2.6102   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    2.6107   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    1.5650   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -2.3829   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -3.1019   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -2.3666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.1883   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.0530   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.2685   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -1.3486   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    2.3164   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4842    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307   -1.6604    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -3.2517    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.4132    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3339   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.2508   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.9708   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    3.3074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8316    1.9010   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29  8  1  0
 35 30  1  0
 29 11  1  0
 26 18  2  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 39  1  0
  8 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
 34 51  1  0
 34 52  1  0
M  CHG  2  15  -1  18   1
M  END

  Mrv1652309112108382D          

 35 39  0  0  0  0            999 V2000
   -4.7714    4.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    3.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.3728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    1.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  24   1  35  -1
M  END
> <DATABASE_ID>
HMDB0249772

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)

> <INCHI_KEY>
QDUIJCOKQCCXQY-UHFFFAOYSA-N

> <FORMULA>
C19H17N9O5S2

> <MOLECULAR_WEIGHT>
515.52

> <EXACT_MASS>
515.079407031

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
49.41788295503313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-5.139455288712253

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.540120575651983

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.896196855546087

> <JCHEM_PKA_STRONGEST_BASIC>
3.6404559716617584

> <JCHEM_POLAR_SURFACE_AREA>
184.10999999999999

> <JCHEM_REFRACTIVITY>
147.37310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249772
     RDKit          3D
Cefozopran
 52 56  0  0  0  0  0  0  0  0999 V2000
   -7.0591   -2.2767   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.0222   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773   -0.6082   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.6154   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.8618   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    2.0622   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -0.1988   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.0140   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.7352    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -1.1752    2.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.6043    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.3095    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.3418    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5556    2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.7509    1.9610 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7705   -0.5450   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.3320   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.2171    0.0205 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6530    1.5136    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.5937    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    0.3748    1.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.0557    2.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.3284    2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.2113    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.7743    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -0.4354    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2840   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.3772   -2.2519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.9075   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    1.7601   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    3.0283   -0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.9137   -0.9879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152    2.6102   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    2.6107   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    1.5650   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -2.3829   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -3.1019   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -2.3666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.1883   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.0530   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.2685   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -1.3486   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    2.3164   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4842    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307   -1.6604    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -3.2517    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.4132    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3339   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.2508   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.9708   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    3.3074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8316    1.9010   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29  8  1  0
 35 30  1  0
 29 11  1  0
 26 18  2  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 39  1  0
  8 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
 34 51  1  0
 34 52  1  0
M  CHG  2  15  -1  18   1
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      -8.907   8.484   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.068   7.193   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -8.767   5.821   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.928   4.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.627   3.157   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.928   1.785   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -9.017   0.696   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0     -10.389   1.395   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.148   2.916   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0     -11.762   0.696   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.390   4.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.691   5.982   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -5.552   3.318   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.014   3.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.869   2.368   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.839   3.513   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.983   4.543   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.064   6.081   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.887   0.583   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -2.393   0.904   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.590  -2.073   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.204   4.017   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.222   5.802   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   14   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   33                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   24                                                       
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0249772
HETATM    1  C1  UNL     1      -7.059  -2.277  -0.416  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.651  -1.022  -0.944  1.00  0.00           O  
HETATM    3  N1  UNL     1      -5.377  -0.608  -0.764  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.985   0.615  -0.710  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.568   0.862  -0.510  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.184   2.062  -0.457  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.667  -0.199  -0.381  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.262   0.014  -0.183  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.703  -0.735   1.025  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.234  -1.175   2.039  1.00  0.00           O  
HETATM   11  N3  UNL     1       0.507  -0.604   0.355  1.00  0.00           N  
HETATM   12  C6  UNL     1       1.901  -0.310   0.372  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.385   0.342   1.612  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.481   0.556   2.523  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.594   0.751   1.961  1.00  0.00           O1-
HETATM   16  C8  UNL     1       2.770  -0.545  -0.565  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.178  -0.332  -0.747  1.00  0.00           C  
HETATM   18  N4  UNL     1       5.187   0.217   0.020  1.00  0.00           N1+
HETATM   19  C10 UNL     1       5.653   1.514   0.023  1.00  0.00           C  
HETATM   20  C11 UNL     1       6.707   1.594   0.879  1.00  0.00           C  
HETATM   21  N5  UNL     1       6.922   0.375   1.421  1.00  0.00           N  
HETATM   22  N6  UNL     1       7.834  -0.056   2.311  1.00  0.00           N  
HETATM   23  C12 UNL     1       7.873  -1.328   2.722  1.00  0.00           C  
HETATM   24  C13 UNL     1       6.948  -2.211   2.213  1.00  0.00           C  
HETATM   25  C14 UNL     1       6.012  -1.774   1.302  1.00  0.00           C  
HETATM   26  C15 UNL     1       6.014  -0.435   0.905  1.00  0.00           C  
HETATM   27  C16 UNL     1       2.195  -1.284  -1.836  1.00  0.00           C  
HETATM   28  S1  UNL     1       0.677  -0.377  -2.252  1.00  0.00           S  
HETATM   29  C17 UNL     1      -0.317  -0.907  -0.821  1.00  0.00           C  
HETATM   30  C18 UNL     1      -5.939   1.760  -0.846  1.00  0.00           C  
HETATM   31  N7  UNL     1      -5.514   3.028  -0.787  1.00  0.00           N  
HETATM   32  S2  UNL     1      -6.925   3.914  -0.988  1.00  0.00           S  
HETATM   33  C19 UNL     1      -8.015   2.610  -1.141  1.00  0.00           C  
HETATM   34  N8  UNL     1      -9.441   2.611  -1.342  1.00  0.00           N  
HETATM   35  N9  UNL     1      -7.217   1.565  -1.027  1.00  0.00           N  
HETATM   36  H1  UNL     1      -8.146  -2.383  -0.594  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.565  -3.102  -0.989  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.778  -2.367   0.647  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.001  -1.188  -0.427  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.945   1.053  -0.139  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.243   0.269  -1.774  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.596  -1.349  -1.209  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.211   2.316  -0.586  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.310   2.484   1.118  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.631  -1.660   3.454  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.954  -3.252   2.528  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.258  -2.413   0.862  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.018  -2.334  -1.544  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.918  -1.251  -2.638  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.628  -1.971  -0.842  1.00  0.00           H  
HETATM   51  H16 UNL     1     -10.023   3.307  -0.853  1.00  0.00           H  
HETATM   52  H17 UNL     1      -9.832   1.901  -1.980  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   30
CONECT    5    6    6    7
CONECT    7    8   39
CONECT    8    9   29   40
CONECT    9   10   10   11
CONECT   11   12   29
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17   27
CONECT   17   18   41   42
CONECT   18   19   26   26
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   26
CONECT   22   23   23
CONECT   23   24   45
CONECT   24   25   25   46
CONECT   25   26   47
CONECT   27   28   48   49
CONECT   28   29
CONECT   29   50
CONECT   30   31   31   35
CONECT   31   32
CONECT   32   33
CONECT   33   34   35   35
CONECT   34   51   52
END

HMDB0249772
     RDKit          3D
Cefozopran
 52 56  0  0  0  0  0  0  0  0999 V2000
   -7.0591   -2.2767   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.0222   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773   -0.6082   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.6154   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.8618   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    2.0622   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -0.1988   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.0140   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.7352    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -1.1752    2.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.6043    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.3095    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.3418    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5556    2.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    0.7509    1.9610 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7705   -0.5450   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.3320   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.2171    0.0205 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6530    1.5136    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.5937    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    0.3748    1.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.0557    2.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.3284    2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.2113    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.7743    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -0.4354    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.2840   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.3772   -2.2519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.9075   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    1.7601   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    3.0283   -0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.9137   -0.9879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152    2.6102   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    2.6107   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    1.5650   -1.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -2.3829   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -3.1019   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -2.3666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.1883   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.0530   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.2685   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -1.3486   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    2.3164   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4842    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307   -1.6604    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -3.2517    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.4132    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3339   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.2508   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.9708   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    3.3074   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8316    1.9010   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29  8  1  0
 35 30  1  0
 29 11  1  0
 26 18  2  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 39  1  0
  8 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
 34 51  1  0
 34 52  1  0
M  CHG  2  15  -1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CZOP	HMDB

Chemical Formula

C₁₉H₁₇N₉O₅S₂

Average Molecular Weight

515.52

Monoisotopic Molecular Weight

515.079407031

IUPAC Name

1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

Traditional Name

1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)imidazo[1,2-b]pyridazin-1-ium

CAS Registry Number

Not Available

SMILES

CON=C(C(=O)NC1C2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

InChI Identifier

InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)

InChI Key

QDUIJCOKQCCXQY-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
Pyridazine
N-substituted imidazole
Meta-thiazine
Heteroaromatic compound
Thiadiazole
Tertiary carboxylic acid amide
Imidazole
Azole
Amino acid
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxamide group
Azetidine
Amino acid or derivatives
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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 (HMDB: HMDB0249772)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.81	ALOGPS
logP	-5.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	184.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.37 m³·mol⁻¹	ChemAxon
Polarizability	49.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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+H]+	224.369	30932474
DeepCCS	[M-H]-	221.974	30932474
DeepCCS	[M-2H]-	254.86	30932474
DeepCCS	[M+Na]+	230.282	30932474
AllCCS	[M+H]+	208.2	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	209.6	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefozopran	CON=C(C(=O)NC1C2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	5257.3	Standard polar	33892256
Cefozopran	CON=C(C(=O)NC1C2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	3875.7	Standard non polar	33892256
Cefozopran	CON=C(C(=O)NC1C2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	4735.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefozopran,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4595.5	Semi standard non polar	33892256
Cefozopran,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4048.7	Standard non polar	33892256
Cefozopran,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C)=N1	8065.6	Standard polar	33892256
Cefozopran,1TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4402.0	Semi standard non polar	33892256
Cefozopran,1TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4067.6	Standard non polar	33892256
Cefozopran,1TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	7690.5	Standard polar	33892256
Cefozopran,2TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4394.3	Semi standard non polar	33892256
Cefozopran,2TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4055.3	Standard non polar	33892256
Cefozopran,2TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	7297.5	Standard polar	33892256
Cefozopran,2TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4416.6	Semi standard non polar	33892256
Cefozopran,2TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4167.2	Standard non polar	33892256
Cefozopran,2TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7468.7	Standard polar	33892256
Cefozopran,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4305.1	Semi standard non polar	33892256
Cefozopran,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4176.5	Standard non polar	33892256
Cefozopran,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6643.2	Standard polar	33892256
Cefozopran,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4722.6	Semi standard non polar	33892256
Cefozopran,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4294.5	Standard non polar	33892256
Cefozopran,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	7855.4	Standard polar	33892256
Cefozopran,1TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4578.3	Semi standard non polar	33892256
Cefozopran,1TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4271.1	Standard non polar	33892256
Cefozopran,1TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	7527.6	Standard polar	33892256
Cefozopran,2TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4652.8	Semi standard non polar	33892256
Cefozopran,2TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4478.8	Standard non polar	33892256
Cefozopran,2TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	7012.3	Standard polar	33892256
Cefozopran,2TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4710.2	Semi standard non polar	33892256
Cefozopran,2TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4544.2	Standard non polar	33892256
Cefozopran,2TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7156.8	Standard polar	33892256
Cefozopran,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4732.5	Semi standard non polar	33892256
Cefozopran,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4731.0	Standard non polar	33892256
Cefozopran,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=C4C=CC=NN4C=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6341.6	Standard polar	33892256

Spectra

NMR Spectra

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

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

2539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefozopran

METLIN ID

Not Available

PubChem Compound

2639

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 Cefozopran (HMDB0249772)

MOL for HMDB0249772 (Cefozopran)

3D MOL for HMDB0249772 (Cefozopran)

3D SDF for HMDB0249772 (Cefozopran)

3D-SDF for HMDB0249772 (Cefozopran)

PDB for HMDB0249772 (Cefozopran)

3D PDB for HMDB0249772 (Cefozopran)

SMILES for HMDB0249772 (Cefozopran)

INCHI for HMDB0249772 (Cefozopran)

Structure for HMDB0249772 (Cefozopran)

3D Structure for HMDB0249772 (Cefozopran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra