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Showing metabocard for N-Hydroxysuccinimidyl-4-azidobenzoate (HMDB0255160)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:44:13 UTC
Update Date2021-09-26 23:09:45 UTC
HMDB IDHMDB0255160
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Hydroxysuccinimidyl-4-azidobenzoate
DescriptionN-Hydroxysuccinimidyl-4-azidobenzoate, also known as 4-azidobenzoyloxysuccinimide or HSAB, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on N-Hydroxysuccinimidyl-4-azidobenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxysuccinimidyl-4-azidobenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxysuccinimidyl-4-azidobenzoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

  Mrv1652309112116442D          

 19 20  0  0  0  0            999 V2000
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -2.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.7893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0009   -3.3413    0.0000 N   0  5  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
Download

3D MOL for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

HMDB0255160
     RDKit          3D
N-Hydroxysuccinimidyl-4-azidobenzoate
 27 28  0  0  0  0  0  0  0  0999 V2000
    6.5075   -1.6374   -0.7520 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.1150   -0.5253   -0.3255 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4978    0.3667    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.4275    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5344   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.5949   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.5199   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.5477   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    1.5776   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.4087    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.4513    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -1.4233    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.4473    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.0620    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    0.3679    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    0.3724   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    1.0158   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.5611    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.6289    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    2.4070   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    2.4689   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.0722    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.7442   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.0762    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.5980   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -1.4195    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.4937    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 19  4  1  0
 16 11  1  0
  5 20  1  0
  6 21  1  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 18 26  1  0
 19 27  1  0
M  CHG  2   1  -1   2   1
M  END
Download

3D SDF for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

  Mrv1652309112116442D          

 19 20  0  0  0  0            999 V2000
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -2.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.7893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0009   -3.3413    0.0000 N   0  5  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
HMDB0255160

> <DATABASE_NAME>
hmdb

> <SMILES>
[N-]=[N+]=NC1=CC=C(C=C1)C(=O)ON1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N4O4/c12-14-13-8-3-1-7(2-4-8)11(18)19-15-9(16)5-6-10(15)17/h1-4H,5-6H2

> <INCHI_KEY>
LWAVGNJLLQSNNN-UHFFFAOYSA-N

> <FORMULA>
C11H8N4O4

> <MOLECULAR_WEIGHT>
260.209

> <EXACT_MASS>
260.054554754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.731745701377566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dioxopyrrolidin-1-yl 4-azidobenzoate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6207836896666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.697299831475807

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224900594079539

> <JCHEM_POLAR_SURFACE_AREA>
93.10999999999999

> <JCHEM_REFRACTIVITY>
64.1556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dioxopyrrolidin-1-yl 4-azidobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

HMDB0255160
     RDKit          3D
N-Hydroxysuccinimidyl-4-azidobenzoate
 27 28  0  0  0  0  0  0  0  0999 V2000
    6.5075   -1.6374   -0.7520 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.1150   -0.5253   -0.3255 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4978    0.3667    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.4275    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5344   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.5949   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.5199   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.5477   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    1.5776   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.4087    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.4513    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -1.4233    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.4473    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.0620    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    0.3679    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    0.3724   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    1.0158   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -0.5611    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.6289    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    2.4070   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    2.4689   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.0722    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.7442   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.0762    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.5980   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -1.4195    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.4937    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 19  4  1  0
 16 11  1  0
  5 20  1  0
  6 21  1  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 18 26  1  0
 19 27  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

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       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.992  -8.236   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.421  -5.525   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.043  -5.049   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.188  -6.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.867  -7.586   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.261  -6.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.581  -4.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.437  -3.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -7.046  -4.176   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -8.191  -5.207   0.000  0.00  0.00           N+1
HETATM   19  N   UNK     0      -9.335  -6.237   0.000  0.00  0.00           N-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

COMPND    HMDB0255160
HETATM    1  N1  UNL     1       6.507  -1.637  -0.752  1.00  0.00           N1-
HETATM    2  N2  UNL     1       6.115  -0.525  -0.325  1.00  0.00           N1+
HETATM    3  N3  UNL     1       5.498   0.367   0.309  1.00  0.00           N  
HETATM    4  C1  UNL     1       4.085   0.427   0.182  1.00  0.00           C  
HETATM    5  C2  UNL     1       3.466   1.534  -0.345  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.105   1.595  -0.463  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.332   0.520  -0.042  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.122   0.548  -0.179  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.610   1.578  -0.741  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.981  -0.409   0.235  1.00  0.00           O  
HETATM   11  N4  UNL     1      -2.317  -0.451   0.152  1.00  0.00           N  
HETATM   12  C6  UNL     1      -3.133  -1.423   0.821  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.799  -2.447   1.479  1.00  0.00           O  
HETATM   14  C7  UNL     1      -4.585  -1.062   0.637  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.534   0.368   0.146  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.196   0.372  -0.556  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.966   1.016  -1.589  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.962  -0.561   0.475  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.332  -0.629   0.597  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.039   2.407  -0.688  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.591   2.469  -0.882  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.143  -1.072   1.591  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.052  -1.744  -0.072  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.450   1.076   0.996  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.353   0.598  -0.534  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.364  -1.420   0.808  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.846  -1.494   1.015  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   14   15   22   23
CONECT   15   16   24   25
CONECT   16   17   17
CONECT   18   19   19   26
CONECT   19   27
END
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SMILES for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

[N-]=[N+]=NC1=CC=C(C=C1)C(=O)ON1C(=O)CCC1=O
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INCHI for HMDB0255160 (N-Hydroxysuccinimidyl-4-azidobenzoate)

InChI=1S/C11H8N4O4/c12-14-13-8-3-1-7(2-4-8)11(18)19-15-9(16)5-6-10(15)17/h1-4H,5-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Hydroxysuccinimidyl-4-azidobenzoic acidGenerator
4-Azidobenzoic acid N-hydroxysuccinimide esterHMDB
4-AzidobenzoyloxysuccinimideHMDB
HSABHMDB
Hydroxysuccinimidyl-4-azidobenzoateHMDB
Hydroxysuccinimidyl-p-azidobenzoateHMDB
Chemical FormulaC11H8N4O4
Average Molecular Weight260.209
Monoisotopic Molecular Weight260.054554754
IUPAC Name2,5-dioxopyrrolidin-1-yl 4-azidobenzoate
Traditional Name2,5-dioxopyrrolidin-1-yl 4-azidobenzoate
CAS Registry NumberNot Available
SMILES
[N-]=[N+]=NC1=CC=C(C=C1)C(=O)ON1C(=O)CCC1=O
InChI Identifier
InChI=1S/C11H8N4O4/c12-14-13-8-3-1-7(2-4-8)11(18)19-15-9(16)5-6-10(15)17/h1-4H,5-6H2
InChI KeyLWAVGNJLLQSNNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenylazide
  • 2-pyrrolidone
  • Pyrrolidone
  • Dicarboximide
  • Pyrrolidine
  • Azo compound
  • Azo imide
  • Carboxylic acid salt
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxysuccinimidyl-4-azidobenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9610000000-b7fd55b96aea10c250572021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxysuccinimidyl-4-azidobenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID108951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]