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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:47 UTC

Update Date

2021-09-26 23:00:49 UTC

HMDB ID

HMDB0249756

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefcanel daloxate

Description

2-[(2-aminopropanoyl)oxy]-N-(3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenylethanimidic acid 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 very few articles have been published on 2-[(2-aminopropanoyl)oxy]-N-(3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenylethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefcanel daloxate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefcanel daloxate 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


  Mrv1652309112108372D          

 44 48  0  0  0  0            999 V2000
   -2.5268    3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    3.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    4.0261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    3.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7776   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0302    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    6.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    7.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0249756
     RDKit          3D
Cefcanel daloxate
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.7914   -7.9666   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -6.6141   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -6.0316   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -4.8866    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -4.2447   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.6514    0.2127 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -1.7080    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.0494    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.2554    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.1379    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.8503    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.5286    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    3.4437    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.8096    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    5.1654    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    6.4675    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    7.1299   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    6.9570    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.9664    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    6.0264    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8724   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.9234   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.0340    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.2439   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.5255   -1.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.5518   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.2349   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7198   -0.8902   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5433    0.0466    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    1.1241    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.3138    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.4512    3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.6183    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.7960    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.4108   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3376   -1.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -2.0099   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -5.4239   -1.2992 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7909   -2.7913   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6589    0.6607   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.7740    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    2.1552    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6030   -2.7666    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 48  1  0
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 13 50  1  0
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 37 65  1  0
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 40 68  1  0
 41 69  1  0
 43 70  1  0
 43 71  1  0
M  END


  Mrv1652309112108372D          

 44 48  0  0  0  0            999 V2000
   -2.5268    3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5291    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395    4.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    4.0261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    3.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6342   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    0.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    4.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    4.7658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    5.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    5.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    6.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    7.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)OC(C(=O)NC1C2SCC(CSC3=NN=C(C)S3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)

> <INCHI_KEY>
AMMYEZPDRKXESR-UHFFFAOYSA-N

> <FORMULA>
C27H27N5O9S3

> <MOLECULAR_WEIGHT>
661.72

> <EXACT_MASS>
661.097090991

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0697412918283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 7-{2-[(2-aminopropanoyl)oxy]-2-phenylacetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.6151096223333326

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.497240068524736

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.139875482313055

> <JCHEM_PKA_STRONGEST_BASIC>
7.03819050379192

> <JCHEM_POLAR_SURFACE_AREA>
189.34000000000003

> <JCHEM_REFRACTIVITY>
162.08059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 7-{2-[(2-aminopropanoyl)oxy]-2-phenylacetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249756
     RDKit          3D
Cefcanel daloxate
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.7914   -7.9666   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -6.6141   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -6.0316   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -4.8866    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -4.2447   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.6514    0.2127 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -1.7080    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.0494    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.2554    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.1379    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.8503    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.5286    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    3.4437    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.8096    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    5.1654    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    6.4675    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    7.1299   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    6.9570    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.9664    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    6.0264    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8724   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.9234   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.0340    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.2439   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.5255   -1.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.5518   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.2349   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.2294   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.0754   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -1.0920   -2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.2311   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -0.8902   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929   -1.8470   -2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.4628   -2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.0466    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    1.1241    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.3138    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.4512    3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.6183    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.7960    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.4108   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3376   -1.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -2.0099   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -5.4239   -1.2992 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -8.7191   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -8.1010   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -7.9995   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -1.0376    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -2.4265    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    3.2528    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    3.1792    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    7.0717    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    5.6286    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.4694    3.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    1.8469   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.0458   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.2981   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -1.1507   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -2.0356   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582   -1.3150   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7909   -2.7913   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263    0.7863   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    0.6607   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.7740    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    2.1552    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.5763    4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.3365    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.6571    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.6275   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -2.7666    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -2.5783   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 24 41  1  0
 41 42  1  0
 42 43  1  0
  5 44  1  0
 44  2  1  0
 43  8  1  0
 19 14  2  0
 41 21  1  0
 40 35  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
 13 50  1  0
 13 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 43 70  1  0
 43 71  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.717   5.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.425   4.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.987   5.523   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.018   4.326   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.857   3.034   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.305   1.596   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.345   3.433   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.589   7.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.101   7.409   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.988   6.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.589   4.832   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.475   6.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   8.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.361   8.604   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       5.450   7.515   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       5.052   6.028   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.564   5.629   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.963   4.142   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.193   2.808   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.450   4.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.784   3.770   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.784   2.230   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.450   1.460   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.118   1.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.118  -0.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.451  -0.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.451  -2.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.118  -3.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.784  -2.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.784  -0.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.451   2.230   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.785   1.460   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.785  -0.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.119   2.230   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.119   3.770   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      13.452   1.460   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.785   9.295   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0       0.297   8.896   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0      -0.792   9.985   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -2.313   9.744   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -3.012  11.116   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.923  12.205   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0      -0.551  11.506   0.000  0.00  0.00           S+0
HETATM   44  C   UNK     0      -2.164  13.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
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                                                       
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   13   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0249756
HETATM    1  C1  UNL     1       3.791  -7.967  -1.860  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.889  -6.614  -1.204  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.023  -6.032  -0.381  1.00  0.00           N  
HETATM    4  N2  UNL     1       3.270  -4.887   0.078  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.380  -4.245  -0.243  1.00  0.00           C  
HETATM    6  S1  UNL     1       5.028  -2.651   0.213  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.911  -1.708   1.239  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.855  -1.049   0.363  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.700   0.255   0.318  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.553   1.138   1.120  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.463   0.850   1.890  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.324   2.529   1.017  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.105   3.444   1.761  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.665   4.810   1.459  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.717   5.165   0.642  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.602   6.467   0.624  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.794   7.130  -0.050  1.00  0.00           O  
HETATM   18  O5  UNL     1       3.492   6.957   1.445  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.182   5.966   1.992  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.288   6.026   2.977  1.00  0.00           C  
HETATM   21  N3  UNL     1       1.683   0.872  -0.497  1.00  0.00           N  
HETATM   22  C13 UNL     1       0.767   1.923  -0.569  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.599   3.034   0.021  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.028   1.244  -1.628  1.00  0.00           C  
HETATM   25  N4  UNL     1      -1.092   0.526  -1.051  1.00  0.00           N  
HETATM   26  C15 UNL     1      -2.403   0.552  -1.539  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.671   1.235  -2.547  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.461  -0.229  -0.856  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.728  -0.075  -1.500  1.00  0.00           O  
HETATM   30  C17 UNL     1      -5.393  -1.092  -2.124  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.875  -2.231  -2.140  1.00  0.00           O  
HETATM   32  C18 UNL     1      -6.720  -0.890  -2.787  1.00  0.00           C  
HETATM   33  C19 UNL     1      -7.693  -1.847  -2.139  1.00  0.00           C  
HETATM   34  N5  UNL     1      -7.173   0.463  -2.680  1.00  0.00           N  
HETATM   35  C20 UNL     1      -3.543   0.047   0.580  1.00  0.00           C  
HETATM   36  C21 UNL     1      -4.227   1.124   1.116  1.00  0.00           C  
HETATM   37  C22 UNL     1      -4.254   1.314   2.483  1.00  0.00           C  
HETATM   38  C23 UNL     1      -3.611   0.451   3.347  1.00  0.00           C  
HETATM   39  C24 UNL     1      -2.932  -0.618   2.815  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.912  -0.796   1.469  1.00  0.00           C  
HETATM   41  C26 UNL     1       1.267   0.411  -1.782  1.00  0.00           C  
HETATM   42  S2  UNL     1       0.840  -1.338  -1.546  1.00  0.00           S  
HETATM   43  C27 UNL     1       2.041  -2.010  -0.434  1.00  0.00           C  
HETATM   44  S3  UNL     1       5.108  -5.424  -1.299  1.00  0.00           S  
HETATM   45  H1  UNL     1       3.715  -8.719  -1.064  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.746  -8.101  -2.408  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.967  -8.000  -2.589  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.433  -1.038   1.857  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.337  -2.426   1.934  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.170   3.253   1.456  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.979   3.179   2.832  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.432   7.072   3.279  1.00  0.00           H  
HETATM   53  H9  UNL     1       6.243   5.629   2.585  1.00  0.00           H  
HETATM   54  H10 UNL     1       5.023   5.469   3.914  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.223   1.847  -2.523  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.858  -0.046  -0.204  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.197  -1.298  -0.992  1.00  0.00           H  
HETATM   58  H14 UNL     1      -6.679  -1.151  -3.861  1.00  0.00           H  
HETATM   59  H15 UNL     1      -7.353  -2.036  -1.084  1.00  0.00           H  
HETATM   60  H16 UNL     1      -8.658  -1.315  -2.054  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.791  -2.791  -2.704  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.726   0.786  -3.507  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.659   0.661  -1.775  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.716   1.774   0.413  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.788   2.155   2.900  1.00  0.00           H  
HETATM   66  H22 UNL     1      -3.617   0.576   4.410  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.404  -1.337   3.442  1.00  0.00           H  
HETATM   68  H24 UNL     1      -2.364  -1.657   1.059  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.914   0.628  -2.633  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.603  -2.767   0.281  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.795  -2.578  -1.077  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   44
CONECT    6    7
CONECT    7    8   48   49
CONECT    8    9    9   43
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   50   51
CONECT   14   15   19   19
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   52   53   54
CONECT   21   22   41
CONECT   22   23   23   24
CONECT   24   25   41   55
CONECT   25   26   56
CONECT   26   27   27   28
CONECT   28   29   35   57
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   34   58
CONECT   33   59   60   61
CONECT   34   62   63
CONECT   35   36   36   40
CONECT   36   37   64
CONECT   37   38   38   65
CONECT   38   39   66
CONECT   39   40   40   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   43
CONECT   43   70   71
END

HMDB0249756
     RDKit          3D
Cefcanel daloxate
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.7914   -7.9666   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -6.6141   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -6.0316   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -4.8866    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -4.2447   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.6514    0.2127 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -1.7080    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.0494    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.2554    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.1379    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.8503    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.5286    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    3.4437    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.8096    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    5.1654    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    6.4675    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    7.1299   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    6.9570    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.9664    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    6.0264    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8724   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.9234   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.0340    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.2439   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.5255   -1.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.5518   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.2349   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.2294   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.0754   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -1.0920   -2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.2311   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -0.8902   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929   -1.8470   -2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.4628   -2.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.0466    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    1.1241    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.3138    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.4512    3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.6183    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.7960    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.4108   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3376   -1.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -2.0099   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -5.4239   -1.2992 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -8.7191   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -8.1010   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -7.9995   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -1.0376    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -2.4265    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    3.2528    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    3.1792    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    7.0717    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    5.6286    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.4694    3.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    1.8469   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.0458   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.2981   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -1.1507   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -2.0356   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582   -1.3150   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7909   -2.7913   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263    0.7863   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    0.6607   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.7740    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    2.1552    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.5763    4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.3365    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.6571    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.6275   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -2.7666    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -2.5783   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 24 41  1  0
 41 42  1  0
 42 43  1  0
  5 44  1  0
 44  2  1  0
 43  8  1  0
 19 14  2  0
 41 21  1  0
 40 35  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
 13 50  1  0
 13 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 43 70  1  0
 43 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Aminopropanoyl)oxy]-N-(3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenylethanimidate	Generator
2-[(2-Aminopropanoyl)oxy]-N-(3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulphanyl]methyl}-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenylethanimidate	Generator
2-[(2-Aminopropanoyl)oxy]-N-(3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulphanyl]methyl}-2-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenylethanimidic acid	Generator
Cefcanel daloxic acid	Generator
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl-7(O-(alanyl)mandelamido)-3-((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl-3-cephem-4-carboxylate hydrochloride	MeSH

Chemical Formula

C₂₇H₂₇N₅O₉S₃

Average Molecular Weight

661.72

Monoisotopic Molecular Weight

661.097090991

IUPAC Name

(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 7-{2-[(2-aminopropanoyl)oxy]-2-phenylacetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Traditional Name

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 7-{2-[(2-aminopropanoyl)oxy]-2-phenylacetamido}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)OC(C(=O)NC1C2SCC(CSC3=NN=C(C)S3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)

InChI Key

AMMYEZPDRKXESR-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
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Phenylacetamide
Aryl thioether
Alkylarylthioether
Meta-thiazine
Dicarboxylic acid or derivatives
Carbonic acid diester
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Azole
Tertiary carboxylic acid amide
Thiadiazole
Heteroaromatic compound
Enoate ester
Secondary carboxylic acid amide
Carboxylic acid ester
Azetidine
Carboxamide group
Amino acid or derivatives
Dialkylthioether
Oxacycle
Carboxylic acid derivative
Thioether
Hemithioaminal
Sulfenyl compound
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.33	ALOGPS
logP	1.62	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	7.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	189.34 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.08 m³·mol⁻¹	ChemAxon
Polarizability	64.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.805	30932474
DeepCCS	[M-H]-	235.48	30932474
DeepCCS	[M-2H]-	268.44	30932474
DeepCCS	[M+Na]+	243.546	30932474
AllCCS	[M+H]+	237.1	32859911
AllCCS	[M+H-H2O]+	236.5	32859911
AllCCS	[M+NH4]+	237.7	32859911
AllCCS	[M+Na]+	237.9	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefcanel daloxate	CC(N)C(=O)OC(C(=O)NC1C2SCC(CSC3=NN=C(C)S3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1	5912.0	Standard polar	33892256
Cefcanel daloxate	CC(N)C(=O)OC(C(=O)NC1C2SCC(CSC3=NN=C(C)S3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1	4164.5	Standard non polar	33892256
Cefcanel daloxate	CC(N)C(=O)OC(C(=O)NC1C2SCC(CSC3=NN=C(C)S3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CC=CC=C1	5118.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefcanel daloxate,1TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	5348.1	Semi standard non polar	33892256
Cefcanel daloxate,1TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	4445.1	Standard non polar	33892256
Cefcanel daloxate,1TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	7861.4	Standard polar	33892256
Cefcanel daloxate,1TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	5128.9	Semi standard non polar	33892256
Cefcanel daloxate,1TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	4380.7	Standard non polar	33892256
Cefcanel daloxate,1TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	8264.1	Standard polar	33892256
Cefcanel daloxate,2TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	5130.8	Semi standard non polar	33892256
Cefcanel daloxate,2TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	4447.7	Standard non polar	33892256
Cefcanel daloxate,2TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	7207.0	Standard polar	33892256
Cefcanel daloxate,2TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	5306.8	Semi standard non polar	33892256
Cefcanel daloxate,2TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	4483.4	Standard non polar	33892256
Cefcanel daloxate,2TMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)C3SC2)S1	7526.2	Standard polar	33892256
Cefcanel daloxate,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	5140.9	Semi standard non polar	33892256
Cefcanel daloxate,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	4522.6	Standard non polar	33892256
Cefcanel daloxate,3TMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C3SC2)S1	6897.3	Standard polar	33892256
Cefcanel daloxate,1TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	5490.3	Semi standard non polar	33892256
Cefcanel daloxate,1TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	4576.2	Standard non polar	33892256
Cefcanel daloxate,1TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	7765.4	Standard polar	33892256
Cefcanel daloxate,1TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	5319.5	Semi standard non polar	33892256
Cefcanel daloxate,1TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	4548.5	Standard non polar	33892256
Cefcanel daloxate,1TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	8133.7	Standard polar	33892256
Cefcanel daloxate,2TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	5437.5	Semi standard non polar	33892256
Cefcanel daloxate,2TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	4758.4	Standard non polar	33892256
Cefcanel daloxate,2TBDMS,isomer #1	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(N(C(=O)C(OC(=O)C(C)N[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C3SC2)S1	7112.3	Standard polar	33892256
Cefcanel daloxate,2TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	5602.8	Semi standard non polar	33892256
Cefcanel daloxate,2TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	4789.5	Standard non polar	33892256
Cefcanel daloxate,2TBDMS,isomer #2	CC1=NN=C(SCC2=C(C(=O)OCC3=C(C)OC(=O)O3)N3C(=O)C(NC(=O)C(OC(=O)C(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)C3SC2)S1	7360.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 10V, Positive-QTOF	splash10-03ec-1212739000-c2777be4fc4836db4b90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 20V, Positive-QTOF	splash10-022c-3502950000-542a8e2c0b937b7d3faa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 40V, Positive-QTOF	splash10-03dl-7731941000-c5895f9d729621a1e46d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 10V, Negative-QTOF	splash10-03fr-1190006000-cc68e284c6ddd0648acc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 20V, Negative-QTOF	splash10-00as-9400101000-aedc51e88d4789bd2112	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcanel daloxate 40V, Negative-QTOF	splash10-003v-9400000000-2b4e41cdb76c16275085	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65848

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 Cefcanel daloxate (HMDB0249756)

MOL for HMDB0249756 (Cefcanel daloxate)

3D MOL for HMDB0249756 (Cefcanel daloxate)

3D SDF for HMDB0249756 (Cefcanel daloxate)

3D-SDF for HMDB0249756 (Cefcanel daloxate)

PDB for HMDB0249756 (Cefcanel daloxate)

3D PDB for HMDB0249756 (Cefcanel daloxate)

SMILES for HMDB0249756 (Cefcanel daloxate)

INCHI for HMDB0249756 (Cefcanel daloxate)

Structure for HMDB0249756 (Cefcanel daloxate)

3D Structure for HMDB0249756 (Cefcanel daloxate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra