Hmdb loader

Showing metabocard for Barban (HMDB0248869)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:36:47 UTC
Update Date2021-09-26 22:59:23 UTC
HMDB IDHMDB0248869
Secondary Accession NumbersNone
Metabolite Identification
Common NameBarban
DescriptionBarban, also known as carbyne, belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. Based on a literature review a significant number of articles have been published on Barban. This compound has been identified in human blood as reported by (PMID: 31557052 ). Barban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Barban 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248869 (Barban)


  Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248869 (Barban)

HMDB0248869
     RDKit          3D
Barban
 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0740   -1.6237    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -0.4594   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.3400   -0.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.0091   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -1.2002   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.5056   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -0.5811   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502    0.6473   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455    1.8572   -1.8682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.9128   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0082    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.7875    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.0186    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.6118    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.3719    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    3.0895    0.3649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    1.3248   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.9994    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -2.4789    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -0.8499   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.8716   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.7241   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0178    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0447    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1574   -0.7158 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 10  4  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0248869 (Barban)


  Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248869

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC#CCOC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

> <INCHI_KEY>
MCOQHIWZJUDQIC-UHFFFAOYSA-N

> <FORMULA>
C11H9Cl2NO2

> <MOLECULAR_WEIGHT>
258.101

> <EXACT_MASS>
257.001033951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.082118482874296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.572625834333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.861888738622877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1540766912989158

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
65.25610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barban

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248869 (Barban)

HMDB0248869
     RDKit          3D
Barban
 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0740   -1.6237    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -0.4594   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.3400   -0.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.0091   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -1.2002   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.5056   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -0.5811   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502    0.6473   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455    1.8572   -1.8682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.9128   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0082    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.7875    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.0186    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.6118    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.3719    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    3.0895    0.3649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    1.3248   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.9994    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -2.4789    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -0.8499   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.8716   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.7241   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0178    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0447    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    1.1574   -0.7158 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 10  4  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0248869 (Barban)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -9.336  -2.310   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       2.667  -7.700   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0248869 (Barban)

COMPND    HMDB0248869
HETATM    1  O1  UNL     1       0.074  -1.624   0.408  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.211  -0.459  -0.023  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.827   0.340  -0.505  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.177   0.009  -0.598  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.668  -1.200  -0.208  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.032  -1.506  -0.313  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.915  -0.581  -0.817  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.450   0.647  -1.218  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -5.545   1.857  -1.868  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -3.118   0.913  -1.103  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.538   0.008   0.013  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.601  -0.788   0.497  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.842  -0.019   0.401  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.867   0.612   0.319  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.132   1.372   0.234  1.00  0.00           C  
HETATM   16 CL2  UNL     1       5.701   3.089   0.365  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -0.563   1.325  -0.845  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.070  -1.999   0.200  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.363  -2.479   0.011  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.960  -0.850  -0.884  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.727   1.872  -1.411  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.615  -1.724  -0.061  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.385  -1.018   1.556  1.00  0.00           H  
HETATM   24  H8  UNL     1       6.786   1.045   1.050  1.00  0.00           H  
HETATM   25  H9  UNL     1       6.665   1.157  -0.716  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   17
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   10   10
CONECT   10   21
CONECT   11   12
CONECT   12   13   22   23
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   24   25
END
Download

SMILES for HMDB0248869 (Barban)

ClCC#CCOC(=O)NC1=CC=CC(Cl)=C1
Download

INCHI for HMDB0248869 (Barban)

InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butynyl-4-chloro-m-chlorocarbanilateChEBI
4-Chloro-2-butynyl 3-chlorocarbanilateChEBI
4-Chloro-2-butynyl 3-chlorophenylcarbamateChEBI
4-Chloro-2-butynyl m-chlorocarbanilateChEBI
4-Chloro-2-butynyl m-chlorophenylcarbamateChEBI
4-Chloro-2-butynyl meta-chlorocarbanilateChEBI
4-Chlorobut-2-ynyl 3-chlorophenylcarbamateChEBI
4-Chlorobut-2-ynyl-m-chlorocarbanilateChEBI
2-Butynyl-4-chloro-m-chlorocarbanilic acidGenerator
4-Chloro-2-butynyl 3-chlorocarbanilic acidGenerator
4-Chloro-2-butynyl 3-chlorophenylcarbamic acidGenerator
4-Chloro-2-butynyl m-chlorocarbanilic acidGenerator
4-Chloro-2-butynyl m-chlorophenylcarbamic acidGenerator
4-Chloro-2-butynyl meta-chlorocarbanilic acidGenerator
4-Chlorobut-2-ynyl 3-chlorophenylcarbamic acidGenerator
4-Chlorobut-2-ynyl-m-chlorocarbanilic acidGenerator
CarbyneHMDB
Chemical FormulaC11H9Cl2NO2
Average Molecular Weight258.101
Monoisotopic Molecular Weight257.001033951
IUPAC Name4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate
Traditional Namebarban
CAS Registry NumberNot Available
SMILES
ClCC#CCOC(=O)NC1=CC=CC(Cl)=C1
InChI Identifier
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
InChI KeyMCOQHIWZJUDQIC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylcarbamic acid esters
Direct ParentPhenylcarbamic acid esters
Alternative Parents
Substituents
  • Phenylcarbamic acid ester
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carbamic acid ester
  • Carbonic acid derivative
  • Alkyl chloride
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
PropertyValueSource
logP3.66ALOGPS
logP3.57ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.86ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity65.26 m³·mol⁻¹ChemAxon
Polarizability25.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.11630932474
DeepCCS[M-H]-141.74330932474
DeepCCS[M-2H]-176.79330932474
DeepCCS[M+Na]+151.91830932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+146.432859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-150.432859911
AllCCS[M+HCOO]-150.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.6825 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2438.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid556.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid378.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid685.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid774.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)167.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1428.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid522.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1537.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid526.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid437.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate491.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA296.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BarbanClCC#CCOC(=O)NC1=CC=CC(Cl)=C13353.8Standard polar33892256
BarbanClCC#CCOC(=O)NC1=CC=CC(Cl)=C12040.1Standard non polar33892256
BarbanClCC#CCOC(=O)NC1=CC=CC(Cl)=C12055.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Barban,1TMS,isomer #1C[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12083.2Semi standard non polar33892256
Barban,1TMS,isomer #1C[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12178.8Standard non polar33892256
Barban,1TMS,isomer #1C[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12775.4Standard polar33892256
Barban,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12314.0Semi standard non polar33892256
Barban,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12453.6Standard non polar33892256
Barban,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)OCC#CCCl)C1=CC=CC(Cl)=C12822.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Barban GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug0-6910000000-d27e9e3486e60bc33ff92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Barban GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0uki-9740000000-3ced083017419335db022014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 10V, Positive-QTOFsplash10-0a4i-3980000000-e9398d67e8106f2a433e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 20V, Positive-QTOFsplash10-0udr-9710000000-f16f64a8e1e1ecda492f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 40V, Positive-QTOFsplash10-0udi-5900000000-e50d36397f5c39610f4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 10V, Negative-QTOFsplash10-0udi-1920000000-13a36b66c1d8146a3b482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 20V, Negative-QTOFsplash10-0udi-1910000000-ce08b97570a805ca36ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 40V, Negative-QTOFsplash10-0fb9-2900000000-cc5cf28cb1c4a20950d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 10V, Positive-QTOFsplash10-0a4i-0490000000-54531d97c2c1a2fb823f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 20V, Positive-QTOFsplash10-004i-0910000000-d7bb8fc8fe59b381d1232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 40V, Positive-QTOFsplash10-004i-1900000000-c9c5b3b787d4265d66e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 10V, Negative-QTOFsplash10-0a4i-1390000000-4115c4352fe9da0538cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 20V, Negative-QTOFsplash10-0ufr-1900000000-21a7c2ce7b7f8cc6fe482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Barban 40V, Negative-QTOFsplash10-000x-9300000000-419f9cc95db69e53fe702021-10-12Wishart 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 ID7270
KEGG Compound IDC19059
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBarban
METLIN IDNot Available
PubChem Compound7551
PDB IDNot Available
ChEBI ID33421
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 ]