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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:43:53 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041850

Secondary Accession Numbers

HMDB41850

Metabolite Identification

Common Name

Cefodizime

Description

Cefodizime, also known as CDZM or cefodizime sodium, 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 Cefodizime.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09131211432D          

 39 42  0  0  0  0            999 V2000
    6.6745    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
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 14  8  2  0  0  0  0
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 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 13 38  1  1  0  0  0
 17 39  1  1  0  0  0
M  END

HMDB0041850
     RDKit          3D
Cefodizime
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1961   -3.2468   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.0026   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.8892   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2480   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.2799   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7764    1.2731   -1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.4764   -1.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8499    0.1791   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.3644   -3.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.1098   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -1.0829    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.2046   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.2640   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -3.2493   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.9121    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.8949    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -1.1710    3.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.7564    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8570   -0.0141    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5212    2.9957   -0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    3.7042   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2185    2.6721   -0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.9833    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -3.6902   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -3.1566   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6084   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.3191   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -3.6271   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8875    0.5505    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 35 37  1  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  8 42  1  6
 15 43  1  0
 17 44  1  0
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 22 46  1  0
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 24 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  1
 33 55  1  0
 36 56  1  0
 37 57  1  0
M  END


  Mrv0541 09131211432D          

 39 42  0  0  0  0            999 V2000
    6.6745    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9331    6.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 39  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041850

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1

> <INCHI_KEY>
XDZKBRJLTGRPSS-BGZQYGJUSA-N

> <FORMULA>
C20H20N6O7S4

> <MOLECULAR_WEIGHT>
584.669

> <EXACT_MASS>
584.027629784

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.97446553534009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.018458180063780767

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.078729168168477

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.222793747367865

> <JCHEM_PKA_STRONGEST_BASIC>
6.83992660067536

> <JCHEM_POLAR_SURFACE_AREA>
197.85999999999999

> <JCHEM_REFRACTIVITY>
150.23719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
modivid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041850
     RDKit          3D
Cefodizime
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1961   -3.2468   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.0026   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.8892   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2480   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.2799   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.9485   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.2731   -1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.4764   -1.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8499    0.1791   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.3644   -3.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.1098   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -1.0829    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.2046   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.2640   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -3.2493   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.9121    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.8949    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -1.1710    3.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.7564    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.9157    0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.5548    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.7173   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -0.0141    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.4848    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    1.8118   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    2.3560   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601    2.5323   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.0611    2.3883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.2196    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    1.4031    1.2364 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.2918   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6453    1.4856   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818    1.3889   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    2.9957   -0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    3.7042   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    4.9594   -0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    2.6721   -0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.9833    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -3.6902   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -3.1566   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6084   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.3191   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -3.6271   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -2.1617    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.8605    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.7476   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.5710   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.0612   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    0.5505    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809   -0.2097   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    2.1958   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.7603    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -0.1715    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.9473   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5448    0.4839    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    5.2095   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.8580   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  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
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 35 37  1  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  8 42  1  6
 15 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  1
 33 55  1  0
 36 56  1  0
 37 57  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      12.459   6.799   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.537   0.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.784   9.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.157   4.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.673  -3.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.927   6.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.235  -3.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.157   8.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.316   9.861   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.164  -1.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.489   4.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.925  -0.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.156   1.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.489   5.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.104  -5.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.490   6.442   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.447  -7.257   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.897   5.815   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -0.734  -4.528   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.527   0.733   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -1.651  -1.445   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.156   3.362   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      12.942  11.268   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.221   8.616   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.413  -1.153   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.527   4.451   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.156   6.442   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.823   6.442   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.050   0.043   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       4.489   1.052   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       1.592  -5.421   0.000  0.00  0.00           S+0
HETATM   36  S   UNK     0       7.157   5.672   0.000  0.00  0.00           S+0
HETATM   37  S   UNK     0       8.651   7.973   0.000  0.00  0.00           S+0
HETATM   38  H   UNK     0       0.193   2.411   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.757   0.334   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   33                                                            
CONECT    3   10   11                                                       
CONECT    4    8   34                                                       
CONECT    5    8   36                                                       
CONECT    6    9   35                                                       
CONECT    7    1   10   22                                                  
CONECT    8    4    5   14                                                  
CONECT    9    6   12   23                                                  
CONECT   10    3    7   37                                                  
CONECT   11    3   27   28                                                  
CONECT   12    9   15   25                                                  
CONECT   13   16   17   24   38                                             
CONECT   14    8   18   26                                                  
CONECT   15   12   24   29                                                  
CONECT   16   13   26   30                                                  
CONECT   17   13   26   34   39                                             
CONECT   18   14   31   32                                                  
CONECT   19   21   23   35                                                  
CONECT   20   22   36   37                                                  
CONECT   21   19                                                            
CONECT   22    7   20                                                       
CONECT   23    9   19                                                       
CONECT   24   13   15                                                       
CONECT   25   12   33                                                       
CONECT   26   14   16   17                                                  
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   18                                                            
CONECT   32   18                                                            
CONECT   33    2   25                                                       
CONECT   34    4   17                                                       
CONECT   35    6   19                                                       
CONECT   36    5   20                                                       
CONECT   37   10   20                                                       
CONECT   38   13                                                            
CONECT   39   17                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0041850
HETATM    1  C1  UNL     1      -5.196  -3.247  -0.313  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.587  -2.003  -0.024  1.00  0.00           O  
HETATM    3  N1  UNL     1      -5.385  -0.889  -0.013  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.810   0.248  -0.365  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.425   0.280  -0.733  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.718  -0.949  -0.703  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.776   1.273  -1.077  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.431   1.476  -1.464  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.850   0.179  -1.967  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.976  -0.364  -3.104  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.198  -0.110  -0.770  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.426  -1.083   0.080  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.056  -2.205  -0.585  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.975  -2.264  -1.876  1.00  0.00           O  
HETATM   15  O5  UNL     1       1.751  -3.249  -0.032  1.00  0.00           O  
HETATM   16  C8  UNL     1       0.424  -0.912   1.365  1.00  0.00           C  
HETATM   17  C9  UNL     1       1.055  -1.895   2.275  1.00  0.00           C  
HETATM   18  S1  UNL     1       2.420  -1.171   3.232  1.00  0.00           S  
HETATM   19  C10 UNL     1       3.733  -0.756   2.066  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.762  -0.916   0.755  1.00  0.00           N  
HETATM   21  C11 UNL     1       4.809  -0.555   0.084  1.00  0.00           C  
HETATM   22  C12 UNL     1       4.899  -0.717  -1.423  1.00  0.00           C  
HETATM   23  C13 UNL     1       5.857  -0.014   0.787  1.00  0.00           C  
HETATM   24  C14 UNL     1       7.174   0.485   0.246  1.00  0.00           C  
HETATM   25  C15 UNL     1       6.925   1.812  -0.368  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.791   2.356  -0.384  1.00  0.00           O  
HETATM   27  O7  UNL     1       7.960   2.532  -0.968  1.00  0.00           O  
HETATM   28  S2  UNL     1       5.259  -0.061   2.388  1.00  0.00           S  
HETATM   29  C16 UNL     1      -0.168   0.220   2.136  1.00  0.00           C  
HETATM   30  S3  UNL     1      -1.120   1.403   1.236  1.00  0.00           S  
HETATM   31  C17 UNL     1      -0.348   1.292  -0.427  1.00  0.00           C  
HETATM   32  C18 UNL     1      -5.645   1.486  -0.370  1.00  0.00           C  
HETATM   33  C19 UNL     1      -6.982   1.389  -0.003  1.00  0.00           C  
HETATM   34  S4  UNL     1      -7.521   2.996  -0.155  1.00  0.00           S  
HETATM   35  C20 UNL     1      -6.068   3.704  -0.665  1.00  0.00           C  
HETATM   36  N5  UNL     1      -5.807   4.959  -0.961  1.00  0.00           N  
HETATM   37  N6  UNL     1      -5.218   2.672  -0.698  1.00  0.00           N  
HETATM   38  H1  UNL     1      -5.040  -3.983   0.498  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.777  -3.690  -1.255  1.00  0.00           H  
HETATM   40  H3  UNL     1      -6.302  -3.157  -0.442  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.798  -1.608  -1.468  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.242   2.319  -2.171  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.608  -3.627  -0.358  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.254  -2.162   3.079  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.313  -2.860   1.882  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.192  -1.748  -1.657  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.882  -0.571  -1.863  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.541   0.061  -1.854  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.887   0.550   1.075  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.581  -0.210  -0.499  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.930   2.196  -0.878  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.726   0.760   2.572  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.702  -0.171   3.030  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.502   1.947  -0.595  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.545   0.484   0.310  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.858   5.209  -1.256  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.197   2.858  -0.999  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   41
CONECT    7    8
CONECT    8    9   31   42
CONECT    9   10   10   11
CONECT   11   12   31
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   43
CONECT   16   17   29
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   46   47   48
CONECT   23   24   28
CONECT   24   25   49   50
CONECT   25   26   26   27
CONECT   27   51
CONECT   29   30   52   53
CONECT   30   31
CONECT   31   54
CONECT   32   33   33   37
CONECT   33   34   55
CONECT   34   35
CONECT   35   36   36   37
CONECT   36   56
CONECT   37   57
END

HMDB0041850
     RDKit          3D
Cefodizime
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.1961   -3.2468   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.0026   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.8892   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    0.2480   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    0.2799   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.9485   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.2731   -1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.4764   -1.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8499    0.1791   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.3644   -3.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.1098   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -1.0829    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.2046   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.2640   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -3.2493   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.9121    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.8949    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -1.1710    3.2325 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.7564    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.9157    0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.5548    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -0.7173   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -0.0141    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.4848    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    1.8118   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    2.3560   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601    2.5323   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.0611    2.3883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.2196    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    1.4031    1.2364 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.2918   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6453    1.4856   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818    1.3889   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    2.9957   -0.1553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    3.7042   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    4.9594   -0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    2.6721   -0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -3.9833    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -3.6902   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -3.1566   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6084   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.3191   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -3.6271   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -2.1617    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.8605    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -1.7476   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.5710   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.0612   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    0.5505    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809   -0.2097   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    2.1958   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.7603    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -0.1715    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.9473   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5448    0.4839    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    5.2095   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    2.8580   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  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
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 35 37  1  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  8 42  1  6
 15 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  1
 33 55  1  0
 36 56  1  0
 37 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
CDZM	ChEBI
Cefodizima	ChEBI
Cefodizimum	ChEBI
(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulphanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulphanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Cefodizime sodium	HMDB
Modivid	HMDB
Cefodizime, dipotassium salt, (6R-(6alpha,7beta(Z)))-isomer	HMDB
Cefodizime disodium	HMDB
Cefodizime, disodium salt, (6R-(6alpha,7beta(Z)))-isomer	HMDB

Chemical Formula

C₂₀H₂₀N₆O₇S₄

Average Molecular Weight

584.669

Monoisotopic Molecular Weight

584.027629784

IUPAC Name

(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

modivid

CAS Registry Number

69739-16-8

SMILES

[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

InChI Identifier

InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1

InChI Key

XDZKBRJLTGRPSS-BGZQYGJUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aryl thioether
2,4,5-trisubstituted 1,3-thiazole
2,4-disubstituted 1,3-thiazole
Alkylarylthioether
Meta-thiazine
Dicarboxylic acid or derivatives
1,3-thiazol-2-amine
Heteroaromatic compound
Azole
Tertiary carboxylic acid amide
Thiazole
Amino acid
Amino acid or derivatives
Carboxamide group
Azetidine
Secondary carboxylic acid amide
Dialkylthioether
Carboxylic acid
Azacycle
Carboxylic acid derivative
Sulfenyl compound
Hemithioaminal
Thioether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:63214 )
1,3-thiazole (CHEBI:63214 )
oxime O-ether (CHEBI:63214 )

Ontology

Not Available

Exogenous (HMDB: HMDB0041850)

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
Water Solubility	0.093 g/L	ALOGPS
logP	1.25	ALOGPS
logP	-0.018	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	6.84	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	150.24 m³·mol⁻¹	ChemAxon
Polarizability	56.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.1	31661259
DarkChem	[M-H]-	215.143	31661259
DeepCCS	[M-2H]-	252.606	30932474
DeepCCS	[M+Na]+	226.843	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	217.7	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	203.1	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.92 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8551 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	272.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1111.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	320.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	336.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	631.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	675.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	247.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1092.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	395.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	376.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	414.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefodizime	[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	6327.3	Standard polar	33892256
Cefodizime	[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	4287.6	Standard non polar	33892256
Cefodizime	[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O	5102.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefodizime,1TMS,isomer #1	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4753.3	Semi standard non polar	33892256
Cefodizime,1TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	4782.0	Semi standard non polar	33892256
Cefodizime,1TMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4747.2	Semi standard non polar	33892256
Cefodizime,1TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	4803.8	Semi standard non polar	33892256
Cefodizime,1TMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	4828.9	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	4654.9	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4700.1	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #2	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4657.5	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	4661.1	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	4675.8	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	4638.2	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #6	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	4642.1	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	4691.2	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #8	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	4648.5	Semi standard non polar	33892256
Cefodizime,2TMS,isomer #9	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	4673.1	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)[NH]1	4597.1	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4623.1	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	4572.8	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	4624.6	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)[NH]1	4581.9	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C	4632.8	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #6	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4626.1	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	4569.7	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #8	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	4618.3	Semi standard non polar	33892256
Cefodizime,3TMS,isomer #9	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4622.9	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	4541.4	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)[NH]1	3946.2	Standard non polar	33892256
Cefodizime,4TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	4615.0	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N)N1[Si](C)(C)C	3963.9	Standard non polar	33892256
Cefodizime,4TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4583.3	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #3	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3978.4	Standard non polar	33892256
Cefodizime,4TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4595.9	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3990.5	Standard non polar	33892256
Cefodizime,4TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	4594.0	Semi standard non polar	33892256
Cefodizime,4TMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C)C1=CSC(=N[Si](C)(C)C)N1[Si](C)(C)C	3893.2	Standard non polar	33892256
Cefodizime,1TBDMS,isomer #1	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4928.0	Semi standard non polar	33892256
Cefodizime,1TBDMS,isomer #2	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	4920.5	Semi standard non polar	33892256
Cefodizime,1TBDMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4932.7	Semi standard non polar	33892256
Cefodizime,1TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	4922.1	Semi standard non polar	33892256
Cefodizime,1TBDMS,isomer #5	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	4934.7	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #1	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)S3)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	4965.8	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #10	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4959.5	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #2	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)S3)CS[C@H]12)C1=CSC(=N)[NH]1	4994.9	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #3	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	4954.8	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #4	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	4969.6	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #5	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)[NH]1	4959.9	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #6	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	4916.5	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #7	CO/N=C(\C(=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)O[Si](C)(C)C(C)(C)C)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	4952.6	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #8	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N[Si](C)(C)C(C)(C)C)[NH]1	4943.0	Semi standard non polar	33892256
Cefodizime,2TBDMS,isomer #9	CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(C)=C(CC(=O)O)S3)CS[C@H]12)C1=CSC(=N)N1[Si](C)(C)C(C)(C)C	4976.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-1536090000-7046ae7adc681ed12da1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (1 TMS) - 70eV, Positive	splash10-05to-6458039000-6dbf9025754d558ecdc8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS ("Cefodizime,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefodizime GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 10V, Positive-QTOF	splash10-000g-3288790000-542418c8a59009a0cf98	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 20V, Positive-QTOF	splash10-0002-9578220000-e164945ce0ce5ca873d4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 40V, Positive-QTOF	splash10-0002-9222000000-ff116e19e0a39b5ed754	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 10V, Negative-QTOF	splash10-000i-0691030000-ffa380df1cdb8c733f7d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 20V, Negative-QTOF	splash10-0udr-0920000000-1d2f3f318854eb346f7d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 40V, Negative-QTOF	splash10-0zfu-9800000000-33c60289a3a4d20179bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 10V, Positive-QTOF	splash10-00kr-0000090000-e1ef6a067643a41decaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 20V, Positive-QTOF	splash10-000m-0354390000-7999fb91fd795b9f7e4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 40V, Positive-QTOF	splash10-06vr-0902120000-50eccf71754852cdb65c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 10V, Negative-QTOF	splash10-0002-0010090000-dd19ba7c61c7fbcce492	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 20V, Negative-QTOF	splash10-002f-1900000000-f608a676ac7659fb3381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefodizime 40V, Negative-QTOF	splash10-0aba-7900000000-5c1d30269f11ccc15458	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13470

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4514859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefodizime

METLIN ID

Not Available

PubChem Compound

5361871

PDB ID

Not Available

ChEBI ID

63214

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

Montannez MI, Mayorga C, Torres MJ, Ariza A, Blanca M, Perez-Inestrosa E: Synthetic approach to gain insight into antigenic determinants of cephalosporins: in vitro studies of chemical structure-IgE molecular recognition relationships. Chem Res Toxicol. 2011 May 16;24(5):706-17. doi: 10.1021/tx100446g. Epub 2011 Mar 31. [PubMed:21425867 ]
Komada Y, Arai S, Kamiya H, Sakurai M, Shimizu S, Nishi H, Inoue M, Kojima M, Kawaguchi H, Yoshizumi T: [Laboratory and clinical investigations of cefodizime in infectious diseases in childhood]. Jpn J Antibiot. 1989 Jun;42(6):1346-57. [PubMed:2795858 ]

Showing metabocard for Cefodizime (HMDB0041850)

MOL for HMDB0041850 (Cefodizime)

3D MOL for HMDB0041850 (Cefodizime)

3D SDF for HMDB0041850 (Cefodizime)

3D-SDF for HMDB0041850 (Cefodizime)

PDB for HMDB0041850 (Cefodizime)

3D PDB for HMDB0041850 (Cefodizime)

SMILES for HMDB0041850 (Cefodizime)

INCHI for HMDB0041850 (Cefodizime)

Structure for HMDB0041850 (Cefodizime)

3D Structure for HMDB0041850 (Cefodizime)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra