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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:19:06 UTC

Update Date

2021-09-26 22:59:20 UTC

HMDB ID

HMDB0248835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Biotinyl-4-aminobenzoic acid

Description

N-Biotinyl-4-aminobenzoic acid belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review very few articles have been published on N-Biotinyl-4-aminobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-biotinyl-4-aminobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Biotinyl-4-aminobenzoic acid 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

HMDB0248835
     RDKit          3D
N-Biotinyl-4-aminobenzoic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.0160   -0.7635    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.1940    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.6794    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.1313    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.3868    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.3269   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.8793   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.8452   -2.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.2954   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.2965   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658   -0.9037    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   -1.9706    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -3.1855   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.4200   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -0.0435    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.8280   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.5124   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -0.4941    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.7919    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -0.0386   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -0.3041   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    0.4096   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -1.3258    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.9859   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.2686   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5249   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    1.7369    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.2115    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.0002    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4406    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1898    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    1.0490   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.6628   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.8690    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467   -0.6538   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    1.1446   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    1.1955    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -0.9501    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.0010   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.0731    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.6392   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.1180    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.6063    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -1.1737    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    1.5776   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.0608   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 15  7  1  0
 25 17  1  0
 15 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

  Mrv1652309112104192D          

 25 27  0  0  0  0            999 V2000
   -4.0446   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.5614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -1.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -2.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -1.4399    0.0000 N   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248835

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O4S/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24)

> <INCHI_KEY>
PVMDAMXGKHIMSQ-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O4S

> <MOLECULAR_WEIGHT>
363.43

> <EXACT_MASS>
363.125277342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03772848563787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.4113084536666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.373673061696248

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160537166674361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.854897164833635

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
95.58439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248835
     RDKit          3D
N-Biotinyl-4-aminobenzoic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.0160   -0.7635    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.1940    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.6794    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.1313    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.3868    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.3269   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.8793   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.8452   -2.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.2954   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.2965   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658   -0.9037    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   -1.9706    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -3.1855   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.4200   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -0.0435    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.8280   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.5124   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -0.4941    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.7919    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -0.0386   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -0.3041   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    0.4096   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -1.3258    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.9859   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.2686   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5249   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    1.7369    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.2115    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.0002    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4406    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1898    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    1.0490   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.6628   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.8690    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467   -0.6538   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    1.1446   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    1.1955    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -0.9501    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.0010   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.0731    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.6392   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.1180    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.6063    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -1.1737    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    1.5776   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.0608   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 15  7  1  0
 25 17  1  0
 15 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  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      -7.550  -0.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.320  -2.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.289  -3.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.883  -2.580   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -6.044  -1.048   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -4.549  -3.350   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.215  -2.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.882  -3.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.548  -2.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.786  -3.350   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.786  -4.890   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.120  -2.580   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.453  -3.350   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787  -2.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -3.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121  -4.890   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787  -5.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.453  -4.890   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454  -5.660   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.454  -7.200   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.788  -4.890   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -8.059  -4.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -9.566  -4.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.710  -5.250   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -9.727  -2.688   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248835
HETATM    1  O1  UNL     1       2.016  -0.764   1.283  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.852   0.194   0.515  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.446   0.679   0.359  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.499  -0.131   1.199  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.888   0.387   1.014  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.393   0.327  -0.397  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.793   0.879  -0.412  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.494   0.845  -2.106  1.00  0.00           S  
HETATM    9  C7  UNL     1      -6.185   0.295  -1.646  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.139   0.296  -0.153  1.00  0.00           C  
HETATM   11  N1  UNL     1      -6.866  -0.904   0.292  1.00  0.00           N  
HETATM   12  C9  UNL     1      -5.942  -1.971   0.038  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.286  -3.185  -0.048  1.00  0.00           O  
HETATM   14  N2  UNL     1      -4.620  -1.420  -0.090  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.742  -0.043   0.280  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.884   0.828  -0.194  1.00  0.00           N  
HETATM   17  C11 UNL     1       4.267   0.512  -0.175  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.818  -0.494   0.568  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.176  -0.792   0.577  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.021  -0.039  -0.201  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.452  -0.304  -0.232  1.00  0.00           C  
HETATM   22  O3  UNL     1       9.185   0.410  -0.957  1.00  0.00           O  
HETATM   23  O4  UNL     1       8.955  -1.326   0.531  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.478   0.986  -0.960  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.147   1.269  -0.961  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.174   0.525  -0.720  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.382   1.737   0.614  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.429  -1.211   0.936  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.237   0.000   2.271  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.907   1.441   1.346  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.586  -0.190   1.651  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.773   1.049  -1.005  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.344  -0.663  -0.850  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.850   1.869   0.034  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.447  -0.654  -2.107  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.858   1.145  -1.952  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.550   1.195   0.323  1.00  0.00           H  
HETATM   38  H13 UNL     1      -7.810  -0.950   0.687  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.816  -2.001  -0.399  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.701   0.073   1.379  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.594   1.639  -0.818  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.197  -1.118   1.198  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.550  -1.606   1.190  1.00  0.00           H  
HETATM   44  H19 UNL     1       9.667  -1.174   1.222  1.00  0.00           H  
HETATM   45  H20 UNL     1       7.156   1.578  -1.573  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.735   2.061  -1.549  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   15   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   15   37
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   18   18   25
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   24
CONECT   21   22   22   23
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
END

HMDB0248835
     RDKit          3D
N-Biotinyl-4-aminobenzoic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.0160   -0.7635    1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.1940    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.6794    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.1313    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    0.3868    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.3269   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.8793   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.8452   -2.1060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.2954   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.2965   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658   -0.9037    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   -1.9706    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -3.1855   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -1.4200   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -0.0435    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.8280   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.5124   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -0.4941    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.7919    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -0.0386   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -0.3041   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    0.4096   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -1.3258    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.9859   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.2686   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.5249   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    1.7369    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.2115    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.0002    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4406    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.1898    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    1.0490   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.6628   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.8690    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467   -0.6538   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    1.1446   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    1.1955    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8102   -0.9501    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.0010   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.0731    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.6392   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.1180    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -1.6063    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -1.1737    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    1.5776   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.0608   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 15  7  1  0
 25 17  1  0
 15 10  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Biotinyl-4-aminobenzoate	Generator

Chemical Formula

C₁₇H₂₁N₃O₄S

Average Molecular Weight

363.43

Monoisotopic Molecular Weight

363.125277342

IUPAC Name

4-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

Traditional Name

4-(5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1

InChI Identifier

InChI=1S/C17H21N3O4S/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24)

InChI Key

PVMDAMXGKHIMSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Biotin and derivatives

Sub Class

Not Available

Direct Parent

Biotin and derivatives

Alternative Parents

Substituents

Biotin_derivative
Acylaminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
Thienoimidazolidine
N-arylamide
Monocyclic benzene moiety
Fatty amide
Imidazolidinone
Fatty acyl
Benzenoid
Thiolane
Thiophene
Imidazolidine
Urea
Secondary carboxylic acid amide
Carboxamide group
Dialkylthioether
Thioether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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 (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	0.82	ALOGPS
logP	1.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.58 m³·mol⁻¹	ChemAxon
Polarizability	38.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	213.414	30932474
DeepCCS	[M+Na]+	189.416	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Biotinyl-4-aminobenzoic acid	OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1	5216.7	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid	OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1	3556.4	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid	OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1	4004.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C)C=C1	3801.9	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C)C=C1	3299.3	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C)C=C1	5625.8	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	3928.4	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	3339.4	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	5388.3	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	3909.4	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	3321.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	5376.9	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	3799.2	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	3349.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	5375.8	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	3784.4	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	3331.5	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	5361.7	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	3813.0	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	3348.4	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	4670.4	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3750.7	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3340.3	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	4970.9	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)[Si](C)(C)C)C=C1	3734.1	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)[Si](C)(C)C)C=C1	3335.7	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)[Si](C)(C)C)C=C1	4955.9	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	3738.8	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	3367.5	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	4329.6	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	3605.1	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	3382.8	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C1=CC=C(C(=O)O)C=C1	4248.4	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3560.2	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3353.6	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3971.5	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C(C)(C)C)C=C1	4254.6	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C(C)(C)C)C=C1	3741.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)NC32)[Si](C)(C)C(C)(C)C)C=C1	5410.0	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4459.9	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3770.4	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	5240.1	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	4448.7	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	3755.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	5215.0	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	4307.7	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	3780.7	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	5178.7	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	4296.0	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	3764.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21)C1=CC=C(C(=O)O)C=C1	5151.6	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	4359.2	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	3817.2	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)NC3=CC=C(C(=O)O)C=C3)SCC21	4599.8	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4456.3	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3921.4	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4843.3	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)[Si](C)(C)C(C)(C)C)C=C1	4438.8	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)[Si](C)(C)C(C)(C)C)C=C1	3912.0	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)[Si](C)(C)C(C)(C)C)C=C1	4815.6	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4489.2	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3982.0	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4374.4	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	4300.5	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	3999.1	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)O)C=C1	4271.5	Standard polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4431.0	Semi standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4073.9	Standard non polar	33892256
N-Biotinyl-4-aminobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4104.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0012-8945000000-0097ce45bb177e81199a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Biotinyl-4-aminobenzoic acid GC-MS (TBDMS_1_4) - 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 - N-Biotinyl-4-aminobenzoic acid 10V, Positive-QTOF	splash10-03di-0019000000-a0852afd363464e66342	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Biotinyl-4-aminobenzoic acid 20V, Positive-QTOF	splash10-004i-1296000000-b689bb517eb87c202f7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Biotinyl-4-aminobenzoic acid 40V, Positive-QTOF	splash10-006y-2942000000-65cfc19646eb29760a32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Biotinyl-4-aminobenzoic acid 10V, Negative-QTOF	splash10-03di-0009000000-005778db2f532e568b2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Biotinyl-4-aminobenzoic acid 20V, Negative-QTOF	splash10-014i-1129000000-c3ea4caa529c914dc96a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Biotinyl-4-aminobenzoic acid 40V, Negative-QTOF	splash10-0006-9342000000-b927deb4b2c1412de7f9	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

2499402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3249066

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 N-Biotinyl-4-aminobenzoic acid (HMDB0248835)

MOL for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

3D MOL for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

3D SDF for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

3D-SDF for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

PDB for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

3D PDB for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

SMILES for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

INCHI for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

Structure for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

3D Structure for HMDB0248835 (N-Biotinyl-4-aminobenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra