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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:37 UTC

Update Date

2023-02-21 17:21:19 UTC

HMDB ID

HMDB0031813

Secondary Accession Numbers

HMDB31813

Metabolite Identification

Common Name

N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid

Description

N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid.

Structure

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


  Mrv0541 02241207492D          

 15 15  0  0  0  0            999 V2000
   -0.7421    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031813

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)

> <INCHI_KEY>
GSHIDXLOTQDUAV-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O4

> <MOLECULAR_WEIGHT>
210.1867

> <EXACT_MASS>
210.064056818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.477798461894977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.029310404333333383

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.487943159134005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3954701148996445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.837898910530723

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
50.4627

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(carbamoylamino)(4-hydroxyphenyl)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      -1.385   3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001   2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.385   0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.617   1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617   2.694   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.003   3.464   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.385  -1.154   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.385   0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.771   1.154   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.771   2.694   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.771  -3.464   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.771  -1.924   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.003  -1.154   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.003   0.386   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   13                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetate	Generator
2-[(C-Hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetate	HMDB

Chemical Formula

C₉H₁₀N₂O₄

Average Molecular Weight

210.1867

Monoisotopic Molecular Weight

210.064056818

IUPAC Name

2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid

Traditional Name

(carbamoylamino)(4-hydroxyphenyl)acetic acid

CAS Registry Number

32507-69-0

SMILES

NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)

InChI Key

GSHIDXLOTQDUAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids

Alternative Parents

Substituents

N-carbamoyl-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carbonic acid derivative
Urea
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031813)
Cytoplasm (HMDB: HMDB0031813)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031813)

Source

Endogenous

Endogenous (HMDB: HMDB0031813)

Plant

Fabaceae (HMDB: HMDB0031813)

Exogenous

Food

Food (HMDB: HMDB0031813)

Pulse

Pulses (FooDB: FOOD00867)

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	3.66 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-0.029	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.46 m³·mol⁻¹	ChemAxon
Polarizability	19.48 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]+	148.023	31661259
DarkChem	[M-H]-	143.079	31661259
DeepCCS	[M+H]+	146.457	30932474
DeepCCS	[M-H]-	144.062	30932474
DeepCCS	[M-2H]-	177.27	30932474
DeepCCS	[M+Na]+	152.37	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid	NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1	3580.7	Standard polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid	NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1	2142.7	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid	NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1	2460.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O)C=C1	2222.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(NC(N)=O)C(=O)O)C=C1	2198.1	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #3	C[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O)C=C1	2370.0	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #4	C[Si](C)(C)N(C(N)=O)C(C(=O)O)C1=CC=C(O)C=C1	2241.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O[Si](C)(C)C)C=C1	2240.5	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #2	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1	2356.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(N)=O)[Si](C)(C)C	2172.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #4	C[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	2322.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(N)=O)[Si](C)(C)C)C=C1	2167.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #6	C[Si](C)(C)N(C(=O)NC(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	2426.3	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #7	C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	2287.8	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #1	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2312.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #1	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2051.4	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C	2146.8	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C	2058.5	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1	2390.5	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1	2185.7	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	2199.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	2173.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2342.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2190.7	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2220.8	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2147.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)C1=CC=C(O)C=C1	2381.5	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)C1=CC=C(O)C=C1	2321.5	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2328.0	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2159.9	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #2	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2217.8	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #2	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2150.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2289.1	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2344.1	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2304.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2316.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2315.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2319.0	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O)C=C1	2495.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(N)=O)C(=O)O)C=C1	2498.0	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O)C=C1	2610.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)O)C1=CC=C(O)C=C1	2520.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2780.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2842.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2688.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2905.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	2742.9	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)NC(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2870.7	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2777.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3024.7	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2659.4	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2861.1	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2652.1	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2987.3	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2789.8	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2917.6	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2770.0	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3102.2	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	2772.3	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2965.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2729.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)C1=CC=C(O)C=C1	3004.2	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)C1=CC=C(O)C=C1	2827.9	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3233.5	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2926.3	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3127.5	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2913.3	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.2	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.2	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3234.4	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2977.9	Standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.1	Semi standard non polar	33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dl-3900000000-d838cdf73628193aecb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-0090000000-ec0d097a5bba4872036b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic 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 - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Positive-QTOF	splash10-03xr-0950000000-e7ad332ca16eaadbfbb4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Positive-QTOF	splash10-00xr-0900000000-b16abbd7fa1a87313bc9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Positive-QTOF	splash10-00di-4900000000-0ffe3f916299d05375c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Negative-QTOF	splash10-014l-3920000000-0714b8948b807ee61e57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Negative-QTOF	splash10-01bc-6900000000-cc92be340b123217da3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Negative-QTOF	splash10-0006-9200000000-a204c5d7dc95787b2398	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Negative-QTOF	splash10-0a4l-2950000000-b63ba7f323ea9fd353de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Negative-QTOF	splash10-00dl-4900000000-d1f7edd1a3ca5bafce75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Negative-QTOF	splash10-0006-9200000000-2f260bc790190e384742	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Positive-QTOF	splash10-0gb9-0900000000-f49c1d8838f6ad96b485	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Positive-QTOF	splash10-0a4i-0900000000-195167bd25e1040d5eb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Positive-QTOF	splash10-0a4j-5900000000-fe8856eabf1142de025b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB008488

KNApSAcK ID

Not Available

Chemspider ID

503219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

578941

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 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid (HMDB0031813)

MOL for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D MOL for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D SDF for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D-SDF for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

PDB for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D PDB for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

SMILES for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

INCHI for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

Structure for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D Structure for HMDB0031813 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra