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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:32:59 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0029842

Secondary Accession Numbers

HMDB29842

Metabolite Identification

Common Name

Betalamic acid

Description

Betalamic acid, also known as betalamate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Betalamic acid has been detected, but not quantified in, a few different foods, such as common beets (Beta vulgaris), red beetroots (Beta vulgaris var. rubra), and root vegetables. This could make betalamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betalamic acid.

Structure

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


  Mrv0541 02241220052D          

 15 15  0  0  0  0            999 V2000
    2.1248    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029842

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+

> <INCHI_KEY>
YQDKULBMDMPFLH-ORCRQEGFSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03711146530265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.9358051243333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.155163588475271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4254683422539434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.013612267174621828

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
50.78000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic 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  O   UNK     0       3.966   0.374   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.817  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.469  -1.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.272  -1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074  -1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.421  -1.122   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.421   0.374   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.074   1.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.074   2.619   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.421   3.367   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.619  -3.367   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.619  -1.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.966  -1.122   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.272   0.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.272   3.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14    4    8                                                       
CONECT   15    9                                                            
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
Betalamate	Generator
1,2,3,4-tetrahydro-4-(Oxoethylidene)-2,6-pyridinedicarboxylic acid	HMDB
Betalanic acid	HMDB
(4Z)-4-(2-Oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₉H₉NO₅

Average Molecular Weight

211.1715

Monoisotopic Molecular Weight

211.048072403

IUPAC Name

(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

18766-66-0

SMILES

OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+

InChI Key

YQDKULBMDMPFLH-ORCRQEGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Alpha,beta-unsaturated aldehyde
Enal
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Enamine
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029842)
Cytoplasm (HMDB: HMDB0029842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029842)

Source

Endogenous

Endogenous (HMDB: HMDB0029842)

Plant

Plant (HMDB: HMDB0029842)

Exogenous

Food

Food (HMDB: HMDB0029842)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)
Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Common beet (FooDB: FOOD00025)

Exogenous (HMDB: HMDB0029842)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Pigment (HMDB: HMDB0029842)
Pigment (HMDB: HMDB0029842)

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	82140 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.72 g/L	ALOGPS
logP	0.53	ALOGPS
logP	-0.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-0.014	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.78 m³·mol⁻¹	ChemAxon
Polarizability	19.04 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
DeepCCS	[M+H]+	143.009	30932474
DeepCCS	[M-H]-	140.613	30932474
DeepCCS	[M-2H]-	174.75	30932474
DeepCCS	[M+Na]+	149.455	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	141.5	32859911
AllCCS	[M+Na-2H]-	141.8	32859911
AllCCS	[M+HCOO]-	142.3	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.	2.82 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	211.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1042.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	303.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.6 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	288.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	658.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	138.2 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	1009.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	712.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	253.0 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	293.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betalamic acid	OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O	3578.0	Standard polar	33892256
Betalamic acid	OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O	1573.3	Standard non polar	33892256
Betalamic acid	OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O	2277.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betalamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1	2156.5	Semi standard non polar	33892256
Betalamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1	2145.4	Semi standard non polar	33892256
Betalamic acid,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=O)CC1C(=O)O	2195.1	Semi standard non polar	33892256
Betalamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N1	2182.6	Semi standard non polar	33892256
Betalamic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1[Si](C)(C)C	2191.0	Semi standard non polar	33892256
Betalamic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1[Si](C)(C)C	2190.7	Semi standard non polar	33892256
Betalamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2205.4	Semi standard non polar	33892256
Betalamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2021.5	Standard non polar	33892256
Betalamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1	2418.8	Semi standard non polar	33892256
Betalamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1	2411.1	Semi standard non polar	33892256
Betalamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=O)CC1C(=O)O	2469.3	Semi standard non polar	33892256
Betalamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	2653.0	Semi standard non polar	33892256
Betalamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	2692.6	Semi standard non polar	33892256
Betalamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	2682.8	Semi standard non polar	33892256
Betalamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2903.2	Semi standard non polar	33892256
Betalamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2516.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betalamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-3900000000-15565c7c4349549b2f45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betalamic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4091000000-f013c689955d43892117	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betalamic 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 - Betalamic acid 10V, Positive-QTOF	splash10-03xr-0950000000-e1a4dbdff6b1f57cc009	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 20V, Positive-QTOF	splash10-014l-1910000000-d0ecd514b69469ade101	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 40V, Positive-QTOF	splash10-00di-4900000000-795c002e07de87bd3b6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 10V, Negative-QTOF	splash10-03di-0490000000-8fe246e0710b0baa02b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 20V, Negative-QTOF	splash10-03xr-0950000000-5f8e491aac80693d1682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 40V, Negative-QTOF	splash10-006x-9700000000-2924ccedf020b78a2f8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 10V, Negative-QTOF	splash10-03di-0590000000-4334b1c4a1defc2e08e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 20V, Negative-QTOF	splash10-022i-0920000000-12f23d5d11866a057e19	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 40V, Negative-QTOF	splash10-00y0-7900000000-d5ee75b2ceb0adb099d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 10V, Positive-QTOF	splash10-03xr-0960000000-3bee4e4b7fc0ceb59f36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 20V, Positive-QTOF	splash10-01bi-0900000000-933e008759b99838b175	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betalamic acid 40V, Positive-QTOF	splash10-00dl-9700000000-3e6095721f6b791ca37a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6123097

PDB ID

Not Available

ChEBI ID

27483

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811711

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 Betalamic acid (HMDB0029842)

MOL for HMDB0029842 (Betalamic acid)

3D MOL for HMDB0029842 (Betalamic acid)

3D SDF for HMDB0029842 (Betalamic acid)

3D-SDF for HMDB0029842 (Betalamic acid)

PDB for HMDB0029842 (Betalamic acid)

3D PDB for HMDB0029842 (Betalamic acid)

SMILES for HMDB0029842 (Betalamic acid)

INCHI for HMDB0029842 (Betalamic acid)

Structure for HMDB0029842 (Betalamic acid)

3D Structure for HMDB0029842 (Betalamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra