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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:08 UTC

Update Date

2021-09-26 22:59:57 UTC

HMDB ID

HMDB0249231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biotinyl-p-aminobenzoate

Description

Biotinyl-p-aminobenzoate 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 a significant number of articles have been published on Biotinyl-p-aminobenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Biotinyl-p-aminobenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Biotinyl-p-aminobenzoate 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

HMDB0249231
     RDKit          3D
Biotinyl-p-aminobenzoate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.7510   -1.5399    3.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.2759    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    0.0366    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.3541    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6633    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.4043    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8017    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -1.4054    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.0944    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.1155    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.1417   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -1.7053   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.8932    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.5755   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.2067   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.4899   -2.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    2.2676   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.2731   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    3.5350   -2.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    3.2753   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    4.0562   -1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.8801   -1.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.6114   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.0033    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -2.2792    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -2.0494    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.2210    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.8725    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    1.3751    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -2.7944    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.7604   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.1452   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.6058   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.0340    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -1.4952    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.5763   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.1196    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.2874   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    2.5336   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.8974   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    1.6632   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.4785   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.2199   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    2.1742   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -2.8223    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -3.2932    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23 15  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

  Mrv1652309112105442D          

 25 27  0  0  0  0            999 V2000
   -2.9176    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.3130    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
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 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>
HMDB0249231

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)OC(=O)CCCCC1SCC2NC(=O)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O4S/c18-11-7-5-10(6-8-11)16(22)24-14(21)4-2-1-3-13-15-12(9-25-13)19-17(23)20-15/h5-8,12-13,15H,1-4,9,18H2,(H2,19,20,23)

> <INCHI_KEY>
BAMKNWRZQNDMGG-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O4S

> <MOLECULAR_WEIGHT>
363.43

> <EXACT_MASS>
363.125277342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91644692859013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoyl 4-aminobenzoate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4554984283333334

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259668044230661

> <JCHEM_PKA_STRONGEST_BASIC>
2.5361701274574355

> <JCHEM_POLAR_SURFACE_AREA>
110.52000000000001

> <JCHEM_REFRACTIVITY>
94.8601

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanoyl 4-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249231
     RDKit          3D
Biotinyl-p-aminobenzoate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.7510   -1.5399    3.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.2759    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    0.0366    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.3541    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6633    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.4043    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8017    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -1.4054    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.0944    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.1155    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.1417   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -1.7053   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.8932    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.5755   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.2067   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.4899   -2.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    2.2676   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.2731   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    3.5350   -2.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    3.2753   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    4.0562   -1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.8801   -1.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.6114   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.0033    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -2.2792    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -2.0494    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.2210    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.8725    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    1.3751    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -2.7944    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.7604   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.1452   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.6058   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.0340    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -1.4952    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.5763   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.1196    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.2874   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    2.5336   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.8974   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    1.6632   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.4785   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.2199   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    2.1742   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -2.8223    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -3.2932    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23 15  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 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      -5.446   1.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.216   0.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.186  -1.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.779  -0.476   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -3.940   1.056   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -2.445  -1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.112  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.222  -1.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.556  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.890  -1.246   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.890  -2.786   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.223  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.557  -1.246   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.557  -2.786   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.891  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.891   1.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.224   1.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.558   1.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.558  -0.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.224  -1.246   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.892   1.834   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -5.956  -2.436   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.462  -2.116   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.607  -3.146   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -7.623  -0.584   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
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    HMDB0249231
HETATM    1  N1  UNL     1      -7.751  -1.540   3.423  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.479  -1.276   2.899  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.035   0.037   2.787  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.792   0.354   2.279  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.969  -0.663   1.872  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.650  -0.404   1.327  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.271   0.802   1.235  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.794  -1.405   0.907  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.520  -1.094   0.384  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.234   0.116   0.332  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.397  -2.142  -0.065  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.702  -1.705  -0.632  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.570  -0.893   0.287  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.904  -0.575  -0.311  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.815   0.207  -1.578  1.00  0.00           C  
HETATM   16  S1  UNL     1       5.557   0.490  -2.186  1.00  0.00           S  
HETATM   17  C12 UNL     1       5.373   2.268  -2.548  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.903   2.273  -2.752  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.256   3.535  -2.671  1.00  0.00           N  
HETATM   20  C14 UNL     1       1.978   3.275  -2.092  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.998   4.056  -1.929  1.00  0.00           O  
HETATM   22  N3  UNL     1       1.976   1.880  -1.693  1.00  0.00           N  
HETATM   23  C15 UNL     1       3.381   1.611  -1.462  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.361  -2.003   1.960  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.610  -2.279   2.473  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.889  -2.049   4.317  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.596  -1.221   2.910  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.662   0.872   3.101  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.433   1.375   2.186  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.594  -2.794   0.846  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.162  -2.760  -0.829  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.505  -1.145  -1.576  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.311  -2.606  -0.948  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.036   0.034   0.590  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.676  -1.495   1.230  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.354  -1.576  -0.601  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.603  -0.120   0.425  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.240  -0.287  -2.368  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.861   2.534  -3.507  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.713   2.897  -1.718  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.638   1.663  -3.625  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.577   4.479  -2.949  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.211   1.220  -1.596  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.792   2.174  -0.609  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.731  -2.822   1.646  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.982  -3.293   2.572  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3   25
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   24
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   23   38
CONECT   16   17
CONECT   17   18   39   40
CONECT   18   19   23   41
CONECT   19   20   42
CONECT   20   21   21   22
CONECT   22   23   43
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
END

HMDB0249231
     RDKit          3D
Biotinyl-p-aminobenzoate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.7510   -1.5399    3.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -1.2759    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    0.0366    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.3541    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.6633    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.4043    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8017    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -1.4054    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.0944    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.1155    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.1417   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -1.7053   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.8932    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.5755   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.2067   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.4899   -2.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    2.2676   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.2731   -2.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    3.5350   -2.6709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    3.2753   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    4.0562   -1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.8801   -1.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.6114   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.0033    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -2.2792    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -2.0494    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.2210    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.8725    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    1.3751    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -2.7944    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.7604   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.1452   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.6058   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.0340    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -1.4952    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.5763   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.1196    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.2874   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    2.5336   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.8974   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    1.6632   -3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.4785   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.2199   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    2.1742   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -2.8223    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -3.2932    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23 15  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 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
Biotinyl-p-aminobenzoic acid	Generator
5-{2-hydroxy-1H,3ah,4H,6H,6ah-thieno[3,4-D]imidazol-6-yl}pentanoyl 4-aminobenzoic acid	HMDB

Chemical Formula

C₁₇H₂₁N₃O₄S

Average Molecular Weight

363.43

Monoisotopic Molecular Weight

363.125277342

IUPAC Name

5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoyl 4-aminobenzoate

Traditional Name

5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanoyl 4-aminobenzoate

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)C(=O)OC(=O)CCCCC1SCC2NC(=O)NC12

InChI Identifier

InChI=1S/C17H21N3O4S/c18-11-7-5-10(6-8-11)16(22)24-14(21)4-2-1-3-13-15-12(9-25-13)19-17(23)20-15/h5-8,12-13,15H,1-4,9,18H2,(H2,19,20,23)

InChI Key

BAMKNWRZQNDMGG-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
Aminobenzoic acid or derivatives
Benzyloxycarbonyl
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Carboxylic acid anhydride
2-imidazoline
Thiolane
Amino acid or derivatives
Isourea
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidamide
Thioether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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	1.42	ALOGPS
logP	1.46	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	2.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	37.92 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]-	214.638	30932474
DeepCCS	[M+Na]+	189.864	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biotinyl-p-aminobenzoate	NC1=CC=C(C=C1)C(=O)OC(=O)CCCCC1SCC2NC(=O)NC12	5050.5	Standard polar	33892256
Biotinyl-p-aminobenzoate	NC1=CC=C(C=C1)C(=O)OC(=O)CCCCC1SCC2NC(=O)NC12	3256.3	Standard non polar	33892256
Biotinyl-p-aminobenzoate	NC1=CC=C(C=C1)C(=O)OC(=O)CCCCC1SCC2NC(=O)NC12	3664.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biotinyl-p-aminobenzoate,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	3794.2	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	3304.6	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	6134.1	Standard polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3639.2	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3216.1	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	5717.2	Standard polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	3629.3	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	3200.5	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	5705.1	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C	3832.3	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C	3348.1	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C	5613.5	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	3855.2	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	3318.4	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C)C=C1	5288.4	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	3843.0	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	3305.8	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C)C32)C=C1	5275.6	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3523.8	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3232.6	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	4789.4	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	3804.1	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	3373.1	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	4991.5	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)C21	3791.8	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)C21	3365.2	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)C21	4978.7	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	3686.1	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	3351.5	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C1	4261.0	Standard polar	33892256
Biotinyl-p-aminobenzoate,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	3638.2	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	3396.4	Standard non polar	33892256
Biotinyl-p-aminobenzoate,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C3)SCC21	4012.8	Standard polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	4019.4	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	3534.1	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1	5899.4	Standard polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3895.5	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3437.1	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	5621.2	Standard polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	3888.4	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	3424.4	Standard non polar	33892256
Biotinyl-p-aminobenzoate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)C21	5599.4	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C(C)(C)C	4214.3	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C(C)(C)C	3760.7	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)NC32)C=C1)[Si](C)(C)C(C)(C)C	5466.3	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4321.7	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3723.6	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2NC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	5151.7	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	4315.4	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	3712.8	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3NC(=O)N([Si](C)(C)C(C)(C)C)C32)C=C1	5126.8	Standard polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3984.9	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	3656.0	Standard non polar	33892256
Biotinyl-p-aminobenzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N)C=C3)SCC21	4699.7	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	4453.5	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	3948.6	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	4877.3	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C21	4440.8	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C21	3940.6	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C21	4849.4	Standard polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4365.3	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3934.4	Standard non polar	33892256
Biotinyl-p-aminobenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)OC(=O)CCCCC2SCC3C2N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C1	4342.8	Standard polar	33892256
Biotinyl-p-aminobenzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	4472.3	Semi standard non polar	33892256
Biotinyl-p-aminobenzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	4122.7	Standard non polar	33892256
Biotinyl-p-aminobenzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)OC(=O)C3=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)SCC21	4142.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biotinyl-p-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-4911000000-ed174264e059d045ada6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biotinyl-p-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Biotinyl-p-aminobenzoate 10V, Positive-QTOF	splash10-03fr-0149000000-a50c4a995287c9fe0183	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotinyl-p-aminobenzoate 20V, Positive-QTOF	splash10-004i-1594000000-440959a1caa584b0f30f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotinyl-p-aminobenzoate 40V, Positive-QTOF	splash10-0f6x-9504000000-3595a1888da57fce5974	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotinyl-p-aminobenzoate 10V, Negative-QTOF	splash10-03di-0019000000-7fc7514383d596e8ebd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotinyl-p-aminobenzoate 20V, Negative-QTOF	splash10-03xu-3239000000-e65e5ebee79ec86d25df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotinyl-p-aminobenzoate 40V, Negative-QTOF	splash10-0006-9412000000-3815450dc19ceb4cac46	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76056530

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 Biotinyl-p-aminobenzoate (HMDB0249231)

MOL for HMDB0249231 (Biotinyl-p-aminobenzoate)

3D MOL for HMDB0249231 (Biotinyl-p-aminobenzoate)

3D SDF for HMDB0249231 (Biotinyl-p-aminobenzoate)

3D-SDF for HMDB0249231 (Biotinyl-p-aminobenzoate)

PDB for HMDB0249231 (Biotinyl-p-aminobenzoate)

3D PDB for HMDB0249231 (Biotinyl-p-aminobenzoate)

SMILES for HMDB0249231 (Biotinyl-p-aminobenzoate)

INCHI for HMDB0249231 (Biotinyl-p-aminobenzoate)

Structure for HMDB0249231 (Biotinyl-p-aminobenzoate)

3D Structure for HMDB0249231 (Biotinyl-p-aminobenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra