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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:40 UTC

Update Date

2023-02-21 17:30:13 UTC

HMDB ID

HMDB0060757

Secondary Accession Numbers

HMDB60757

Metabolite Identification

Common Name

4-Aminobenzoyl-(beta)-alanine

Description

4-Aminobenzoyl-(beta)-alanine is a metabolite of balsalazide. Balsalazide is an anti-inflammatory drug used in the treatment of inflammatory bowel disease. It is sold under the name 'Colazal' in the US and 'Colazide' in the UK. It is also sold in generic form in the US by several generic manufacturers. It is usually administered as the disodium salt. Balsalazide releases mesalazine, also known as 5-aminosalicylic acid, or 5-ASA, in the large intestine. (Wikipedia)

Structure

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


  Mrv0541 07041311572D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060757

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)

> <INCHI_KEY>
VHAXWROFYVPXMZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.300870260474685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-aminophenyl)formamido]propanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5738769603954887

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.77384788416957

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9250174661332857

> <JCHEM_PKA_STRONGEST_BASIC>
4.391996014622413

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
55.517500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-aminophenyl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668   5.390   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    4   11                                                  
CONECT    9    5   13   14                                                  
CONECT   10    7   12   15                                                  
CONECT   11    8                                                            
CONECT   12    6   10                                                       
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060757
HETATM    1  N1  UNL     1      -5.229  -0.056  -0.415  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.812  -0.165  -0.358  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.045  -0.636  -1.408  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.686  -0.739  -1.351  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.018  -0.356  -0.185  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.419  -0.461  -0.091  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.986  -1.198  -0.955  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.128   0.225   0.908  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.566   0.175   1.070  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.191   0.718  -0.194  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.664   0.662  -0.004  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.225   1.571   0.648  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.352  -0.419  -0.572  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.765   0.113   0.865  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.164   0.215   0.797  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.876  -0.873  -0.379  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.682   0.888  -0.499  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.601  -0.928  -2.308  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.113  -1.113  -2.198  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.609   0.816   1.582  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.917  -0.858   1.291  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.891   0.815   1.923  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.819   1.769  -0.300  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.847   0.140  -1.046  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.384  -1.321  -0.097  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.301   0.421   1.800  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.707   0.592   1.654  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   15
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    8    9   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   12   13
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Aminobenzoyl-(b)-alanine	Generator
4-Aminobenzoyl-(β)-alanine	Generator
4-Aminobenzoyl-beta-alanine	HMDB
4-Aminobenzoyl-alanine	HMDB
N-(4-Aminobenzoyl)-b-alanine	Generator
N-(4-Aminobenzoyl)-β-alanine	Generator

Chemical Formula

C₁₀H₁₂N₂O₃

Average Molecular Weight

208.2139

Monoisotopic Molecular Weight

208.08479226

IUPAC Name

3-[(4-aminophenyl)formamido]propanoic acid

Traditional Name

3-[(4-aminophenyl)formamido]propanoic acid

CAS Registry Number

7377-08-4

SMILES

NC1=CC=C(C=C1)C(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)

InChI Key

VHAXWROFYVPXMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxide
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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: HMDB0060757)

Organ

Kidney (HMDB: HMDB0060757)
Liver (HMDB: HMDB0060757)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060757)

Cellular substructure

Cytoplasm (HMDB: HMDB0060757)

Source

Endogenous

Endogenous (HMDB: HMDB0060757)

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	2.2 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.57	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	4.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.52 m³·mol⁻¹	ChemAxon
Polarizability	21.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	148.824	31661259
DarkChem	[M-H]-	146.053	31661259
DeepCCS	[M+H]+	145.619	30932474
DeepCCS	[M-H]-	142.824	30932474
DeepCCS	[M-2H]-	178.809	30932474
DeepCCS	[M+Na]+	153.72	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.78 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4527 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	709.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	42.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	224.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	268.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	292.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	589.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	122.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	794.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	462.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	239.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Aminobenzoyl-(beta)-alanine	NC1=CC=C(C=C1)C(=O)NCCC(O)=O	3686.3	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine	NC1=CC=C(C=C1)C(=O)NCCC(O)=O	2391.7	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine	NC1=CC=C(C=C1)C(=O)NCCC(O)=O	2361.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N)C=C1	2350.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O)C=C1	2496.2	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,1TMS,isomer #3	C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N)C=C1	2335.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C1	2607.6	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C1	2380.0	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C)C=C1	2738.8	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	2353.6	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	2250.6	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	3008.2	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C	2517.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C	2414.2	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C	2881.0	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C1	2550.8	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C1	2418.0	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C)C=C1	2821.5	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2543.6	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2344.8	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2533.9	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2465.7	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2350.7	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2553.3	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3	C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2479.0	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3	C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2429.1	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TMS,isomer #3	C[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2623.6	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2426.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2353.1	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2372.9	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N)C=C1	2609.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O)C=C1	2745.5	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N)C=C1	2575.9	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C1	3129.4	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C1	2777.2	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)C=C1	2849.4	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	2800.7	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	2625.5	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	3049.0	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C	3032.7	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2778.2	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NCCC(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2920.8	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3042.5	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	2741.9	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	2936.3	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3285.6	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2943.4	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2792.1	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3214.4	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2894.7	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2856.2	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3194.7	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2962.5	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC(=O)O)C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2867.9	Standard polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3370.3	Semi standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3102.8	Standard non polar	33892256
4-Aminobenzoyl-(beta)-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2770.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-6900000000-91dca0a13dcf6f531ecf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4910000000-9ba655032a7b4885b70e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 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 - 4-Aminobenzoyl-(beta)-alanine 10V, Positive-QTOF	splash10-05fu-1930000000-b5a5e0f2535945d3c84a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Positive-QTOF	splash10-00di-3900000000-eb8d91a7cafd0b7ae84f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Positive-QTOF	splash10-00fu-9200000000-b0957ce2a1d530aae5c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Negative-QTOF	splash10-0a4i-1390000000-a85d84a6348385d41778	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Negative-QTOF	splash10-0btl-4940000000-f5d680eec6e8dde8c36d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Negative-QTOF	splash10-0006-9200000000-45921cac11208c50b24b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Negative-QTOF	splash10-052r-1970000000-82306bb8d902eeb9ddb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Negative-QTOF	splash10-000f-9810000000-da654d084d8ab76c5833	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Negative-QTOF	splash10-0006-9000000000-63ebd1e8fa1cf663b3da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 10V, Positive-QTOF	splash10-00di-0920000000-b8dc4753bf3c15944724	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 20V, Positive-QTOF	splash10-00di-7900000000-1e3c65f9203aac9c798c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzoyl-(beta)-alanine 40V, Positive-QTOF	splash10-006x-9400000000-24e7f51e5942cc777d7c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

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

719629

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 4-Aminobenzoyl-(beta)-alanine (HMDB0060757)

MOL for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

3D MOL for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

3D SDF for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

3D-SDF for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

PDB for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

3D PDB for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

SMILES for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

INCHI for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

Structure for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

3D Structure for HMDB0060757 (4-Aminobenzoyl-(beta)-alanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra