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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:08:49 UTC

Update Date

2019-07-23 07:15:26 UTC

HMDB ID

HMDB0060945

Secondary Accession Numbers

HMDB60945

Metabolite Identification

Common Name

A771726

Description

A771726, also known as a-77-1726m1, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. A771726 is an extremely weak basic (essentially neutral) compound (based on its pKa). A771726 is a metabolite of leflunomide. Leflunomide is a medication of the DMARD type, used in active moderate to severe rheumatoid arthritis and psoriatic arthritis. It is a pyrimidine synthesis inhibitor.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07091309082D          

 19 19  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  3  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060945

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+

> <INCHI_KEY>
UTNUDOFZCWSZMS-JXMROGBWSA-N

> <FORMULA>
C12H9F3N2O2

> <MOLECULAR_WEIGHT>
270.2073

> <EXACT_MASS>
270.061612157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.19754461288793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.138883199333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.077413112411985

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.483074968734172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.214976920842886

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
64.3928

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   16  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   16                                                       
CONECT    7    1   10   18                                                  
CONECT    8    2    3   12                                                  
CONECT    9    4    5   17                                                  
CONECT   10    6    7   11                                                  
CONECT   11   10   17   19                                                  
CONECT   12    8   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    6                                                            
CONECT   17    9   11                                                       
CONECT   18    7                                                            
CONECT   19   11                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0060945
HETATM    1  C1  UNL     1      -4.118   0.424   1.335  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.002  -0.231   0.009  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.237  -0.607  -0.638  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.875  -0.470  -0.573  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.882  -1.124  -1.878  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.894  -1.632  -2.916  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.595  -0.058   0.028  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.585   0.570   1.117  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.434  -0.408  -0.669  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.908  -0.127  -0.331  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.956  -0.824  -0.963  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.268  -0.594  -0.680  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.589   0.363   0.270  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.031   0.618   0.617  1.00  0.00           C  
HETATM   15  F1  UNL     1       5.416  -0.318   1.575  1.00  0.00           F  
HETATM   16  F2  UNL     1       5.124   1.908   1.094  1.00  0.00           F  
HETATM   17  F3  UNL     1       5.825   0.454  -0.495  1.00  0.00           F  
HETATM   18  C11 UNL     1       2.573   1.046   0.888  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.221   0.825   0.610  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.191   0.339   1.675  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.466  -0.073   2.086  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.896   1.500   1.217  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.123  -1.084  -1.515  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.558  -0.963  -1.577  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.646  -1.567  -1.698  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.053  -1.163  -1.200  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.770   1.800   1.632  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.478   1.395   1.123  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    4
CONECT    3   23
CONECT    4    5    7
CONECT    5    6    6    6
CONECT    7    8    8    9
CONECT    9   10   24
CONECT   10   11   11   19
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   18
CONECT   14   15   16   17
CONECT   18   19   19   27
CONECT   19   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-77-1726m1	HMDB

Chemical Formula

C₁₂H₉F₃N₂O₂

Average Molecular Weight

270.2073

Monoisotopic Molecular Weight

270.061612157

IUPAC Name

(2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

Traditional Name

(2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

CAS Registry Number

Not Available

SMILES

C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+

InChI Key

UTNUDOFZCWSZMS-JXMROGBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Anilide
N-arylamide
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Enol
Carbonitrile
Nitrile
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060945)

Organ

Kidney (HMDB: HMDB0060945)
Liver (HMDB: HMDB0060945)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060945)

Cellular substructure

Cytoplasm (HMDB: HMDB0060945)
Membrane (HMDB: HMDB0060945)

Source

Endogenous

Endogenous (HMDB: HMDB0060945)

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
Water Solubility	0.012 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.39 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.292	30932474
DeepCCS	[M-H]-	163.934	30932474
DeepCCS	[M-2H]-	197.657	30932474
DeepCCS	[M+Na]+	172.884	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
A771726	C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F	2693.8	Standard polar	33892256
A771726	C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F	1782.8	Standard non polar	33892256
A771726	C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F	1872.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
A771726,1TMS,isomer #1	C/C(O[Si](C)(C)C)=C(/C#N)C(=O)NC1=CC=C(C(F)(F)F)C=C1	1941.2	Semi standard non polar	33892256
A771726,1TMS,isomer #2	C/C(O)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	1877.5	Semi standard non polar	33892256
A771726,2TMS,isomer #1	C/C(O[Si](C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	1825.9	Semi standard non polar	33892256
A771726,2TMS,isomer #1	C/C(O[Si](C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	1918.5	Standard non polar	33892256
A771726,2TMS,isomer #1	C/C(O[Si](C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	2047.7	Standard polar	33892256
A771726,1TBDMS,isomer #1	C/C(O[Si](C)(C)C(C)(C)C)=C(/C#N)C(=O)NC1=CC=C(C(F)(F)F)C=C1	2154.1	Semi standard non polar	33892256
A771726,1TBDMS,isomer #2	C/C(O)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2048.6	Semi standard non polar	33892256
A771726,2TBDMS,isomer #1	C/C(O[Si](C)(C)C(C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2248.1	Semi standard non polar	33892256
A771726,2TBDMS,isomer #1	C/C(O[Si](C)(C)C(C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2295.2	Standard non polar	33892256
A771726,2TBDMS,isomer #1	C/C(O[Si](C)(C)C(C)(C)C)=C(/C#N)C(=O)N(C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	2265.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - A771726 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvo-7890000000-0d415372c1d272f8e742	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - A771726 GC-MS (1 TMS) - 70eV, Positive	splash10-0200-6935000000-92c9f6a31c7e325dd569	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - A771726 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 - A771726 10V, Positive-QTOF	splash10-00di-0290000000-b431b4aaaede9947aa43	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 20V, Positive-QTOF	splash10-03di-6950000000-358fc4abc2fcb1a6175c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 40V, Positive-QTOF	splash10-029x-9300000000-1277314eb9909766addf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 10V, Negative-QTOF	splash10-014i-3090000000-d531dc733401653ec688	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 20V, Negative-QTOF	splash10-001i-9010000000-e6449182c09649b23cf6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 40V, Negative-QTOF	splash10-03yi-9200000000-fc4e8d0894fe251e9ff3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 10V, Positive-QTOF	splash10-00di-2190000000-b295daedf0cca51f6c9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 20V, Positive-QTOF	splash10-02tc-9350000000-90d0179df8ccbdd4abca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 40V, Positive-QTOF	splash10-014l-9310000000-a192aea16ba8ec1195db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 10V, Negative-QTOF	splash10-014i-5090000000-2b63137547380497e574	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 20V, Negative-QTOF	splash10-03di-2900000000-e5528a5a79f6531eaf27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A771726 40V, Negative-QTOF	splash10-03di-0900000000-5bed313dc536057959db	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

54714524

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

Not Available

Showing metabocard for A771726 (HMDB0060945)

MOL for HMDB0060945 (A771726)

3D MOL for HMDB0060945 (A771726)

3D SDF for HMDB0060945 (A771726)

3D-SDF for HMDB0060945 (A771726)

PDB for HMDB0060945 (A771726)

3D PDB for HMDB0060945 (A771726)

SMILES for HMDB0060945 (A771726)

INCHI for HMDB0060945 (A771726)

Structure for HMDB0060945 (A771726)

3D Structure for HMDB0060945 (A771726)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra