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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:39 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefbuperazone

Description

Cefbuperazone belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Cefbuperazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefbuperazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefbuperazone 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


  Mrv1652309112108362D          

 42 45  0  0  0  0            999 V2000
   -2.9684   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0249754
     RDKit          3D
Cefbuperazone
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.9520   -0.5757   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    0.1189   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9941   -1.1764   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 71  1  0
M  END


  Mrv1652309112108362D          

 42 45  0  0  0  0            999 V2000
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   -2.9684   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3737   -5.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249754

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(C(=O)NC(C(C)O)C(=O)NC2(OC)C3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)

> <INCHI_KEY>
SMSRCGPDNDCXFR-UHFFFAOYSA-N

> <FORMULA>
C22H29N9O9S2

> <MOLECULAR_WEIGHT>
627.65

> <EXACT_MASS>
627.152965898

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.46580038429421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.989292491333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.680513161991472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3670331668638367

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5089235414643674

> <JCHEM_POLAR_SURFACE_AREA>
229.48999999999995

> <JCHEM_REFRACTIVITY>
159.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249754
     RDKit          3D
Cefbuperazone
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.9520   -0.5757   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    0.1189   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -0.2407   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -1.3907   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -1.7476    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.5032    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.2600    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.1764   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.9257    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.2473   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.3622    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -0.7858    0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.8062    0.8206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    0.0589    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.0295    2.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.4637    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -1.2129    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -2.3418    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.6564    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8256   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -2.1634   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -2.9360    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -2.7913   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.0917   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    0.0781   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -1.0443   -2.3490 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968   -0.8474   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3296   -1.7264   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0422   -1.3369    0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5098   -0.2416    0.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    0.0596   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    1.1948    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    1.2850   -1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.9355   -0.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    0.5612    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.2092   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.5323   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    2.1715   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.4233    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.0665    2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.5687    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183    1.3463    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557   -0.8546   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5030    0.0923    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -1.5086    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    1.2277   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -0.1007   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -1.1169   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -2.2812   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -2.3819   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.3265    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    1.6747    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3168    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.8019    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.0865    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.5651    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.3954    4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -3.6851   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.1881   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0427   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678    1.8928   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100    1.8052    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588    0.9263    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.9991   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    2.0705   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.6418    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.2220   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.5070   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.7605   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.5361   -3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.7046   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
  6 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 41  3  1  0
 35 14  1  0
 35 19  1  0
 31 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 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      -5.541 -13.392   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.541 -11.852   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.207 -11.082   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.207  -9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.874  -8.772   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.540  -9.542   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.540 -11.082   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.206 -11.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.874 -11.852   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.874 -13.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.206  -8.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.127  -9.542   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.461  -8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.795  -6.462   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.127  -6.462   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.795  -9.542   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.795 -11.082   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.128  -8.772   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.462  -9.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.796 -10.312   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.566  -8.978   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.232  -8.208   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.833  -6.721   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.106  -8.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.876 -10.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.106 -11.646   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       8.566 -11.646   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      12.416 -10.312   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      13.186  -8.978   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      14.726  -8.978   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      15.631  -7.733   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      17.096  -8.208   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      17.096  -9.748   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      15.631 -10.224   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      15.155 -11.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.876  -7.645   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.416  -7.645   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.106  -6.311   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.692 -10.876   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.462 -12.209   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24   41                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   21   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   38                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   22                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36                                                            
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   21   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0249754
HETATM    1  C1  UNL     1       9.952  -0.576  -0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.769   0.119  -0.929  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.518  -0.241  -0.286  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.791  -1.391  -0.775  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.595  -1.748   0.048  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.898  -0.503   0.412  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.565  -0.260   0.026  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.994  -1.176  -0.619  1.00  0.00           O  
HETATM    9  N3  UNL     1       2.894   0.926   0.329  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.512   1.247  -0.035  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.523   0.362   0.602  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.872  -0.786   0.946  1.00  0.00           O  
HETATM   13  N4  UNL     1      -0.789   0.806   0.821  1.00  0.00           N  
HETATM   14  C8  UNL     1      -1.863   0.059   1.442  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.812   0.030   2.794  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.749  -0.464   3.457  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.200  -1.213   0.812  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.607  -2.342   0.817  1.00  0.00           O  
HETATM   19  N5  UNL     1      -3.365  -0.656   0.258  1.00  0.00           N  
HETATM   20  C11 UNL     1      -4.496  -0.826  -0.660  1.00  0.00           C  
HETATM   21  C12 UNL     1      -5.065  -2.163  -0.611  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.772  -2.936   0.393  1.00  0.00           O  
HETATM   23  O6  UNL     1      -5.892  -2.791  -1.499  1.00  0.00           O  
HETATM   24  C13 UNL     1      -4.749   0.092  -1.564  1.00  0.00           C  
HETATM   25  C14 UNL     1      -5.851   0.078  -2.522  1.00  0.00           C  
HETATM   26  S1  UNL     1      -7.142  -1.044  -2.349  1.00  0.00           S  
HETATM   27  C15 UNL     1      -8.297  -0.847  -1.049  1.00  0.00           C  
HETATM   28  N6  UNL     1      -9.330  -1.726  -0.868  1.00  0.00           N  
HETATM   29  N7  UNL     1     -10.042  -1.337   0.169  1.00  0.00           N  
HETATM   30  N8  UNL     1      -9.510  -0.242   0.666  1.00  0.00           N  
HETATM   31  N9  UNL     1      -8.433   0.060  -0.087  1.00  0.00           N  
HETATM   32  C16 UNL     1      -7.550   1.195   0.103  1.00  0.00           C  
HETATM   33  C17 UNL     1      -3.768   1.285  -1.711  1.00  0.00           C  
HETATM   34  S2  UNL     1      -3.295   1.935  -0.108  1.00  0.00           S  
HETATM   35  C18 UNL     1      -3.248   0.561   1.030  1.00  0.00           C  
HETATM   36  C19 UNL     1       1.447   1.209  -1.556  1.00  0.00           C  
HETATM   37  C20 UNL     1       0.067   1.532  -2.052  1.00  0.00           C  
HETATM   38  O7  UNL     1       2.328   2.172  -2.031  1.00  0.00           O  
HETATM   39  C21 UNL     1       5.649   0.423   1.190  1.00  0.00           C  
HETATM   40  O8  UNL     1       5.135   1.067   2.126  1.00  0.00           O  
HETATM   41  C22 UNL     1       7.076   0.569   0.813  1.00  0.00           C  
HETATM   42  O9  UNL     1       7.818   1.346   1.424  1.00  0.00           O  
HETATM   43  H1  UNL     1      10.656  -0.855  -1.099  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.503   0.092   0.439  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.666  -1.509   0.229  1.00  0.00           H  
HETATM   46  H4  UNL     1       8.967   1.228  -0.831  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.710  -0.101  -2.010  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.409  -1.117  -1.802  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.489  -2.281  -0.844  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.938  -2.382  -0.587  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.876  -2.327   0.940  1.00  0.00           H  
HETATM   52  H10 UNL     1       3.437   1.675   0.867  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.313   2.317   0.238  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.019   1.802   0.496  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.185   0.087   3.296  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.619  -1.565   3.282  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.939  -0.395   4.568  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.717  -3.685  -1.965  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.199   1.188  -2.533  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.400  -0.043  -3.598  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.568   1.893  -0.754  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.010   1.805   0.944  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.559   0.926   0.482  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.950   0.999  -2.371  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.392   2.071  -2.240  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.944   0.642   1.895  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.736   0.222  -1.939  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.318   2.507  -1.704  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.673   0.760  -1.750  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.076   1.536  -3.176  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.767   2.705  -1.327  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   41
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   39
CONECT    7    8    8    9
CONECT    9   10   52
CONECT   10   11   36   53
CONECT   11   12   12   13
CONECT   13   14   54
CONECT   14   15   17   35
CONECT   15   16
CONECT   16   55   56   57
CONECT   17   18   18   19
CONECT   19   20   35
CONECT   20   21   24   24
CONECT   21   22   22   23
CONECT   23   58
CONECT   24   25   33
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   32
CONECT   32   61   62   63
CONECT   33   34   64   65
CONECT   34   35
CONECT   35   66
CONECT   36   37   38   67
CONECT   37   68   69   70
CONECT   38   71
CONECT   39   40   40   41
CONECT   41   42   42
END

HMDB0249754
     RDKit          3D
Cefbuperazone
 71 74  0  0  0  0  0  0  0  0999 V2000
    9.9520   -0.5757   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    0.1189   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -0.2407   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -1.3907   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -1.7476    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.5032    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.2600    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.1764   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.9257    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.2473   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.3622    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -0.7858    0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.8062    0.8206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    0.0589    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.0295    2.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.4637    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -1.2129    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -2.3418    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.6564    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.8256   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -2.1634   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -2.9360    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -2.7913   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.0917   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514    0.0781   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418   -1.0443   -2.3490 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968   -0.8474   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3296   -1.7264   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0422   -1.3369    0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5098   -0.2416    0.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    0.0596   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    1.1948    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    1.2850   -1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.9355   -0.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    0.5612    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    1.2092   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.5323   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    2.1715   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.4233    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.0665    2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.5687    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183    1.3463    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557   -0.8546   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5030    0.0923    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -1.5086    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    1.2277   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -0.1007   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -1.1169   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -2.2812   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -2.3819   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.3265    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    1.6747    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3168    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.8019    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.0865    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.5651    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -0.3954    4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -3.6851   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986    1.1881   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0427   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678    1.8928   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100    1.8052    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588    0.9263    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.9991   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    2.0705   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.6418    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.2220   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.5070   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.7605   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.5361   -3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.7046   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
  6 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 41  3  1  0
 35 14  1  0
 35 19  1  0
 31 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
 10 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1,3-dihydroxybutylidene)amino]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	HMDB
7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1,3-dihydroxybutylidene)amino]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	HMDB
7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1,3-dihydroxybutylidene)amino]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	HMDB

Chemical Formula

C₂₂H₂₉N₉O₉S₂

Average Molecular Weight

627.65

Monoisotopic Molecular Weight

627.152965898

IUPAC Name

7-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-[2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN1CCN(C(=O)NC(C(C)O)C(=O)NC2(OC)C3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O

InChI Identifier

InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)

InChI Key

SMSRCGPDNDCXFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Cephamycin
Cephalosporin
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Piperazine-1-carboxamide
Cephem
Aryl thioether
Dioxopiperazine
N-acyl urea
Ureide
Alkylarylthioether
N-alkylpiperazine
Piperazine
N-acyl-amine
Fatty acyl
Meta-thiazine
Fatty amide
1,4-diazinane
Heteroaromatic compound
Azole
Beta-lactam
Dicarboximide
Tetrazole
Tertiary carboxylic acid amide
Carbonic acid derivative
Urea
Azetidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249754)

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	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.47 m³·mol⁻¹	ChemAxon
Polarizability	59.47 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
DeepCCS	[M+H]+	222.778	30932474
DeepCCS	[M-H]-	220.383	30932474
DeepCCS	[M-2H]-	253.267	30932474
DeepCCS	[M+Na]+	228.691	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	229.5	32859911
AllCCS	[M+NH4]+	230.9	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.0053 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2001.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	256.7 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	453.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	357.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	772.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.2 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	1408.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.6 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	236.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefbuperazone	CCN1CCN(C(=O)NC(C(C)O)C(=O)NC2(OC)C3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O	5545.7	Standard polar	33892256
Cefbuperazone	CCN1CCN(C(=O)NC(C(C)O)C(=O)NC2(OC)C3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O	3805.4	Standard non polar	33892256
Cefbuperazone	CCN1CCN(C(=O)NC(C(C)O)C(=O)NC2(OC)C3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O	5075.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefbuperazone,3TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	4665.1	Semi standard non polar	33892256
Cefbuperazone,3TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	4282.7	Standard non polar	33892256
Cefbuperazone,3TMS,isomer #1	CCN1CCN(C(=O)N(C(C(=O)NC2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	7838.0	Standard polar	33892256
Cefbuperazone,3TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)C1=O	4719.8	Semi standard non polar	33892256
Cefbuperazone,3TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)C1=O	4329.0	Standard non polar	33892256
Cefbuperazone,3TMS,isomer #2	CCN1CCN(C(=O)NC(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)C1=O	7726.5	Standard polar	33892256
Cefbuperazone,3TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	4651.2	Semi standard non polar	33892256
Cefbuperazone,3TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	4401.0	Standard non polar	33892256
Cefbuperazone,3TMS,isomer #3	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)C1=O	7578.9	Standard polar	33892256
Cefbuperazone,3TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)C1=O	4589.1	Semi standard non polar	33892256
Cefbuperazone,3TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)C1=O	4396.1	Standard non polar	33892256
Cefbuperazone,3TMS,isomer #4	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C)C(C)O)[Si](C)(C)C)C(=O)C1=O	7691.0	Standard polar	33892256
Cefbuperazone,2TBDMS,isomer #6	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)C1=O	5104.6	Semi standard non polar	33892256
Cefbuperazone,2TBDMS,isomer #6	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)C1=O	4773.0	Standard non polar	33892256
Cefbuperazone,2TBDMS,isomer #6	CCN1CCN(C(=O)N(C(C(=O)N(C2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32)[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C)C(=O)C1=O	7809.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefbuperazone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	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 - Cefbuperazone 10V, Positive-QTOF	splash10-004i-0200029000-9ed2a7a27800c7b1d460	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefbuperazone 20V, Positive-QTOF	splash10-02dl-2904836000-4965db969670859ad3d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefbuperazone 40V, Positive-QTOF	splash10-0007-3922100000-48a60487679f561c81b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefbuperazone 10V, Negative-QTOF	splash10-004i-0200659000-de0a82d66649e914535c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefbuperazone 20V, Negative-QTOF	splash10-014i-2922311000-d1167bab59ba11222ece	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefbuperazone 40V, Negative-QTOF	splash10-014i-6900130000-d9db76e43b9b951b218c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

2520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefbuperazone

METLIN ID

Not Available

PubChem Compound

2619

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 Cefbuperazone (HMDB0249754)

MOL for HMDB0249754 (Cefbuperazone)

3D MOL for HMDB0249754 (Cefbuperazone)

3D SDF for HMDB0249754 (Cefbuperazone)

3D-SDF for HMDB0249754 (Cefbuperazone)

PDB for HMDB0249754 (Cefbuperazone)

3D PDB for HMDB0249754 (Cefbuperazone)

SMILES for HMDB0249754 (Cefbuperazone)

INCHI for HMDB0249754 (Cefbuperazone)

Structure for HMDB0249754 (Cefbuperazone)

3D Structure for HMDB0249754 (Cefbuperazone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra