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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:50:22 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034911

Secondary Accession Numbers

HMDB34911

Metabolite Identification

Common Name

(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid

Description

(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid, also known as 2-{[cyano(phenyl)methyl]-C-hydroxycarbonimidoyl}acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid has been detected, but not quantified in, pulses. This could make (S)-3-[(cyanophenylmethyl)amino]-3-oxopropanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid.

Structure

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


  Mrv0541 02241208152D          

 16 16  0  0  0  0            999 V2000
   -1.7858    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034911

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
WMOFHAQITVHGSC-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O3

> <MOLECULAR_WEIGHT>
218.2087

> <EXACT_MASS>
218.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.92525847113821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[cyano(phenyl)methyl]carbamoyl}acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5579777636666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.849097133709386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3364450531324077

> <JCHEM_PKA_STRONGEST_BASIC>
-6.456921376754231

> <JCHEM_POLAR_SURFACE_AREA>
90.19

> <JCHEM_REFRACTIVITY>
55.12850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[cyano(phenyl)methylcarbamoyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      -3.333   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.668   2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.333   0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.667   2.310   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.668   3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.999  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    3    8                                                       
CONECT    7    3                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   12   16                                                  
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0034911
HETATM    1  N1  UNL     1      -1.407  -1.321   3.129  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.995  -0.684   2.254  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.482   0.127   1.127  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.555  -0.664   0.495  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.899  -0.212   0.399  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.173   0.911   0.885  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.971  -1.002  -0.241  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.225  -0.254  -0.170  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.286   0.882   0.373  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.435  -0.737  -0.692  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.563   0.359   0.135  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.116   1.623  -0.020  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.122   1.847  -0.940  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.616   0.844  -1.733  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.062  -0.413  -1.575  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.048  -0.652  -0.652  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.073   1.092   1.513  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.281  -1.591   0.106  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.654  -1.137  -1.317  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.057  -2.024   0.188  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.694  -0.352  -1.599  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.735   2.412   0.597  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.534   2.836  -1.040  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.406   0.987  -2.465  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.432  -1.231  -2.190  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.639  -1.647  -0.555  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   11   17
CONECT    4    5   18
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9    9   10
CONECT   10   21
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoate	Generator
2-{[cyano(phenyl)methyl]-C-hydroxycarbonimidoyl}acetate	HMDB

Chemical Formula

C₁₁H₁₀N₂O₃

Average Molecular Weight

218.2087

Monoisotopic Molecular Weight

218.069142196

IUPAC Name

2-{[cyano(phenyl)methyl]carbamoyl}acetic acid

Traditional Name

2-[cyano(phenyl)methylcarbamoyl]acetic acid

CAS Registry Number

161470-12-8

SMILES

OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)

InChI Key

WMOFHAQITVHGSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
1,3-dicarbonyl compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034911)
Cytoplasm (HMDB: HMDB0034911)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034911)

Source

Exogenous

Food

Food (HMDB: HMDB0034911)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0034911)

Not Available

Nutrient (HMDB: HMDB0034911)

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	0.23 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.56	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.13 m³·mol⁻¹	ChemAxon
Polarizability	20.93 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
DarkChem	[M+H]+	150.277	31661259
DarkChem	[M-H]-	147.109	31661259
DeepCCS	[M+H]+	145.764	30932474
DeepCCS	[M-H]-	143.368	30932474
DeepCCS	[M-2H]-	176.652	30932474
DeepCCS	[M+Na]+	151.717	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid	OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1	2723.6	Standard polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid	OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1	1920.5	Standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid	OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1	2020.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1	1936.4	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CC(=O)O)C(C#N)C1=CC=CC=C1	1908.1	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(C#N)C1=CC=CC=C1)[Si](C)(C)C	1903.4	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(C#N)C1=CC=CC=C1)[Si](C)(C)C	2010.8	Standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1	2187.2	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C(C#N)C1=CC=CC=C1	2107.6	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(C#N)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2338.9	Semi standard non polar	33892256
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(C#N)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2419.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3900000000-5637aa4dbcf16d7e30e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-014i-5920000000-152f8ff5de5f9fbfe149	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 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 - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 10V, Positive-QTOF	splash10-00lr-1970000000-cd0ecae1647ecced1f8e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 20V, Positive-QTOF	splash10-0f89-1900000000-60286e14c3f4617c9db8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 40V, Positive-QTOF	splash10-0fur-6900000000-afb333d63298d720ac3e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 10V, Negative-QTOF	splash10-014i-2890000000-c1244842af03a87d4f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 20V, Negative-QTOF	splash10-05gi-3910000000-2d6a95c74127c994be92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 40V, Negative-QTOF	splash10-005c-9700000000-a4fca65802b44244e97b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 10V, Negative-QTOF	splash10-0uxs-0920000000-7da79dc605409d13e8ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 20V, Negative-QTOF	splash10-0pbc-9700000000-8d7702a403ad2a346379	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 40V, Negative-QTOF	splash10-004l-9600000000-d2dfb48523428d22c5e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 10V, Positive-QTOF	splash10-014i-0910000000-9bc316977f5965a8eef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 20V, Positive-QTOF	splash10-0a4i-0900000000-a4c52c336853a00546f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid 40V, Positive-QTOF	splash10-014i-9700000000-c4772d1c5a52fd6bec82	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013492

KNApSAcK ID

Not Available

Chemspider ID

35013795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751637

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (HMDB0034911)

MOL for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D MOL for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D SDF for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D-SDF for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

PDB for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D PDB for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

SMILES for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

INCHI for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

Structure for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D Structure for HMDB0034911 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra