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Showing metabocard for Buformin (HMDB0249431)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:56:32 UTC
Update Date2021-09-26 23:00:19 UTC
HMDB IDHMDB0249431
Secondary Accession NumbersNone
Metabolite Identification
Common NameBuformin
DescriptionBuformin, also known as 1-butylbiguanide or glybigid, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Based on a literature review a significant number of articles have been published on Buformin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buformin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buformin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249431 (Buformin)

4830
  Mrv0541 02231217572D          

 11 10  0  0  0  0            999 V2000
    4.2365    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0249431 (Buformin)

HMDB0249431
     RDKit          3D
Buformin
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.0302    0.1493    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.9132    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.4093    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    1.0706   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.5386    0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6670   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -1.4957   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.2245    0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5789    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.6692   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.1342    0.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    0.1776    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.5317    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.9301    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.6818   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.9956    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -0.6742    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    0.6111    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.1721   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.9184   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.2868   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -2.3728   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.5293    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.6693   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -1.5249    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.1479    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0249431 (Buformin)

4830
  Mrv0541 02231217572D          

 11 10  0  0  0  0            999 V2000
    4.2365    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249431

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\N=C(/N)N=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

> <INCHI_KEY>
XSEUMFJMFFMCIU-UHFFFAOYSA-N

> <FORMULA>
C6H15N5

> <MOLECULAR_WEIGHT>
157.2168

> <EXACT_MASS>
157.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.66519312569613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-2-butyl-1-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.35017630533333305

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.520336235711333

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
44.635999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buformin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249431 (Buformin)

HMDB0249431
     RDKit          3D
Buformin
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.0302    0.1493    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.9132    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.4093    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    1.0706   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.5386    0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6670   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -1.4957   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.2245    0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.5789    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.6692   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.1342    0.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    0.1776    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.5317    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.9301    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.6818   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.9956    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -0.6742    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    0.6111    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.1721   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.9184   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.2868   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -2.3728   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.5293    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.6693   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -1.5249    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.1479    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0249431 (Buformin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4830                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       7.908   0.678   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       6.574   2.988   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       9.242   2.988   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.907   2.988   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.241   0.678   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.242  -1.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.576  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.242  -0.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576  -3.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.241   2.218   0.000  0.00  0.00           C+0
CONECT    1    8   10                                                       
CONECT    2   10   11                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   11                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    1    6                                                       
CONECT    9    7                                                            
CONECT   10    1    2    3                                                  
CONECT   11    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0249431 (Buformin)

COMPND    HMDB0249431
HETATM    1  C1  UNL     1      -4.030   0.149   0.844  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.999   0.913   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.647   0.409   0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.510   1.071  -0.266  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.726   0.539   0.237  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.097  -0.667  -0.081  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.298  -1.496  -0.931  1.00  0.00           N  
HETATM    8  N3  UNL     1       2.309  -1.224   0.397  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.398  -0.579   0.216  1.00  0.00           C  
HETATM   10  N4  UNL     1       3.354   0.669  -0.455  1.00  0.00           N  
HETATM   11  N5  UNL     1       4.610  -1.134   0.692  1.00  0.00           N  
HETATM   12  H1  UNL     1      -5.032   0.178   0.369  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.044   0.532   1.885  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.751  -0.930   0.918  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.159   0.682  -1.057  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.138   1.996   0.204  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.627  -0.674   0.221  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.527   0.611   1.549  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.522   2.172  -0.084  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.595   0.918  -1.363  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.088  -1.287  -1.913  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.082  -2.373  -0.480  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.396   1.529   0.125  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.281   0.669  -1.484  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.321  -1.525   0.042  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.785  -1.148   1.712  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   21   22
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   23   24
CONECT   11   25   26
END
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SMILES for HMDB0249431 (Buformin)

CCCC\N=C(/N)N=C(N)N
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INCHI for HMDB0249431 (Buformin)

InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-ButylbiguanideChEBI
1-ButyldiguanideChEBI
BuforminaChEBI
BuformineChEBI
BuforminumChEBI
ButforminChEBI
ButylbiguanideChEBI
ButyldiguanideChEBI
GlybigidChEBI
N-Butyl-n'-(diaminomethylidene)guanidineChEBI
N-Butylimidodicarbonimidic diamideChEBI
N(1)-ButylbiguanideChEBI
W 37ChEBI
Silubin retardMeSH
1 ButylbiguanideMeSH
Grossmann brand OF buformin hydrochlorideMeSH
AdebitMeSH
andromaco Brand OF buforminMeSH
Buformin andromaco brandMeSH
GliporalMeSH
Retard, silubinMeSH
SilubinMeSH
Chemical FormulaC6H15N5
Average Molecular Weight157.2168
Monoisotopic Molecular Weight157.132745505
IUPAC Name(E)-2-butyl-1-(diaminomethylidene)guanidine
Traditional Namebuformin
CAS Registry NumberNot Available
SMILES
CCCC\N=C(/N)N=C(N)N
InChI Identifier
InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
InChI KeyXSEUMFJMFFMCIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentBiguanides
Alternative Parents
Substituents
  • Biguanide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.46ALOGPS
logP-0.35ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)11.52ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.64 m³·mol⁻¹ChemAxon
Polarizability17.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.6630932474
DeepCCS[M-H]-138.97730932474
DeepCCS[M-2H]-176.48130932474
DeepCCS[M+Na]+151.90630932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6962 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid452.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid298.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid53.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid300.8 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 Acid246.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)863.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid632.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid647.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate877.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA647.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water292.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BuforminCCCC\N=C(/N)N=C(N)N2598.3Standard polar33892256
BuforminCCCC\N=C(/N)N=C(N)N1420.9Standard non polar33892256
BuforminCCCC\N=C(/N)N=C(N)N2094.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Buformin,1TMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C1876.7Semi standard non polar33892256
Buformin,1TMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C1651.9Standard non polar33892256
Buformin,1TMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C3282.8Standard polar33892256
Buformin,1TMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C1881.9Semi standard non polar33892256
Buformin,1TMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C1614.4Standard non polar33892256
Buformin,1TMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C3311.5Standard polar33892256
Buformin,2TMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C1939.3Semi standard non polar33892256
Buformin,2TMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C1710.4Standard non polar33892256
Buformin,2TMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C3244.9Standard polar33892256
Buformin,2TMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C1890.9Semi standard non polar33892256
Buformin,2TMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C1771.7Standard non polar33892256
Buformin,2TMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C3304.4Standard polar33892256
Buformin,2TMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C1993.4Semi standard non polar33892256
Buformin,2TMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C1630.4Standard non polar33892256
Buformin,2TMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C3369.7Standard polar33892256
Buformin,2TMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C1937.4Semi standard non polar33892256
Buformin,2TMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C1716.0Standard non polar33892256
Buformin,2TMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C3393.0Standard polar33892256
Buformin,3TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C2016.7Semi standard non polar33892256
Buformin,3TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C1658.9Standard non polar33892256
Buformin,3TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C3183.7Standard polar33892256
Buformin,3TMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2023.7Semi standard non polar33892256
Buformin,3TMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1756.4Standard non polar33892256
Buformin,3TMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C3147.5Standard polar33892256
Buformin,3TMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2010.7Semi standard non polar33892256
Buformin,3TMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1746.1Standard non polar33892256
Buformin,3TMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3097.3Standard polar33892256
Buformin,3TMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1983.8Semi standard non polar33892256
Buformin,3TMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1704.7Standard non polar33892256
Buformin,3TMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3248.6Standard polar33892256
Buformin,4TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2022.4Semi standard non polar33892256
Buformin,4TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1778.9Standard non polar33892256
Buformin,4TMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2918.4Standard polar33892256
Buformin,4TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2105.1Semi standard non polar33892256
Buformin,4TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1738.5Standard non polar33892256
Buformin,4TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2823.5Standard polar33892256
Buformin,4TMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2130.1Semi standard non polar33892256
Buformin,4TMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1846.2Standard non polar33892256
Buformin,4TMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2985.1Standard polar33892256
Buformin,4TMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2026.2Semi standard non polar33892256
Buformin,4TMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1876.0Standard non polar33892256
Buformin,4TMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3142.4Standard polar33892256
Buformin,5TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2124.5Semi standard non polar33892256
Buformin,5TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1942.6Standard non polar33892256
Buformin,5TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2621.0Standard polar33892256
Buformin,5TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2163.5Semi standard non polar33892256
Buformin,5TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1884.0Standard non polar33892256
Buformin,5TMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2565.0Standard polar33892256
Buformin,6TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2317.7Semi standard non polar33892256
Buformin,6TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2059.4Standard non polar33892256
Buformin,6TMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2286.9Standard polar33892256
Buformin,1TBDMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C2013.1Semi standard non polar33892256
Buformin,1TBDMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C1810.7Standard non polar33892256
Buformin,1TBDMS,isomer #1CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C3395.6Standard polar33892256
Buformin,1TBDMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C2041.4Semi standard non polar33892256
Buformin,1TBDMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C1785.7Standard non polar33892256
Buformin,1TBDMS,isomer #2CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C3454.6Standard polar33892256
Buformin,2TBDMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2288.2Semi standard non polar33892256
Buformin,2TBDMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2001.3Standard non polar33892256
Buformin,2TBDMS,isomer #1CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3321.7Standard polar33892256
Buformin,2TBDMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2235.0Semi standard non polar33892256
Buformin,2TBDMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2142.1Standard non polar33892256
Buformin,2TBDMS,isomer #2CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3356.0Standard polar33892256
Buformin,2TBDMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2328.4Semi standard non polar33892256
Buformin,2TBDMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1919.4Standard non polar33892256
Buformin,2TBDMS,isomer #3CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3403.9Standard polar33892256
Buformin,2TBDMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2246.9Semi standard non polar33892256
Buformin,2TBDMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2089.1Standard non polar33892256
Buformin,2TBDMS,isomer #4CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3512.2Standard polar33892256
Buformin,3TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2621.0Semi standard non polar33892256
Buformin,3TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2096.6Standard non polar33892256
Buformin,3TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3169.1Standard polar33892256
Buformin,3TBDMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2555.9Semi standard non polar33892256
Buformin,3TBDMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2284.0Standard non polar33892256
Buformin,3TBDMS,isomer #2CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3263.1Standard polar33892256
Buformin,3TBDMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2541.7Semi standard non polar33892256
Buformin,3TBDMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2279.8Standard non polar33892256
Buformin,3TBDMS,isomer #3CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3209.8Standard polar33892256
Buformin,3TBDMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2510.4Semi standard non polar33892256
Buformin,3TBDMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.2Standard non polar33892256
Buformin,3TBDMS,isomer #4CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3349.1Standard polar33892256
Buformin,4TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2794.2Semi standard non polar33892256
Buformin,4TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2451.0Standard non polar33892256
Buformin,4TBDMS,isomer #1CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2997.4Standard polar33892256
Buformin,4TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2832.0Semi standard non polar33892256
Buformin,4TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2432.0Standard non polar33892256
Buformin,4TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2929.6Standard polar33892256
Buformin,4TBDMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2818.5Semi standard non polar33892256
Buformin,4TBDMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.9Standard non polar33892256
Buformin,4TBDMS,isomer #3CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3172.9Standard polar33892256
Buformin,4TBDMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2775.3Semi standard non polar33892256
Buformin,4TBDMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2605.1Standard non polar33892256
Buformin,4TBDMS,isomer #4CCCC/N=C(\N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3262.4Standard polar33892256
Buformin,5TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3051.0Semi standard non polar33892256
Buformin,5TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2783.4Standard non polar33892256
Buformin,5TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2887.9Standard polar33892256
Buformin,5TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.6Semi standard non polar33892256
Buformin,5TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2777.3Standard non polar33892256
Buformin,5TBDMS,isomer #2CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2848.9Standard polar33892256
Buformin,6TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3317.1Semi standard non polar33892256
Buformin,6TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3100.9Standard non polar33892256
Buformin,6TBDMS,isomer #1CCCC/N=C(/N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2742.5Standard polar33892256
Spectra
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 IDDB04830
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2374
KEGG Compound IDC07674
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBuformin
METLIN IDNot Available
PubChem Compound2468
PDB IDNot Available
ChEBI ID3209
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 ]