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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2016-10-26 22:19:44 UTC

Update Date

2021-09-14 15:45:27 UTC

HMDB ID

HMDB0062181

Secondary Accession Numbers

HMDB62181

Metabolite Identification

Common Name

N-Lactoylvaline

Description

N-Lactoylvaline is a lactoyl derivative of phenylalanine. N-Lactoyl-amino acids are ubiquitous pseudodipeptides of lactic acid and amino acids that are rapidly formed by reverse proteolysis. A protease, cytosolic nonspecific dipeptidase 2 (CNDP2), catalyzes their formation. The plasma levels of these metabolites strongly correlate with plasma levels of lactate and amino acid (PMID: 25964343 ).

Structure

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


  Mrv1652310271600222D          

 13 12  0  0  0  0            999 V2000
    0.2903    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1385    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    1.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    0.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  2 13  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)[C@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1

> <INCHI_KEY>
IJKKTQLUXOILBQ-ZBHICJROSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.211

> <EXACT_MASS>
189.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.953485876035987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-hydroxypropanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.12085329399999988

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.034968718967434

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.984327634411678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4633519219862396

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
45.132799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-hydroxypropanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-OCT-16         0                                  
HETATM    1  C   UNK     0       0.542   0.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.792  -0.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.125   0.270   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.459  -0.500   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.793   0.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.126  -0.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.460   0.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.793   1.810   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.126   2.580   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.459   2.580   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.126  -2.040   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.125   1.810   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.792  -2.040   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2   12    4                                                  
CONECT    4    3    5                                                       
CONECT    5    6    8    4                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6                                                            
CONECT    8    5   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0062181
HETATM    1  C1  UNL     1      -1.790   1.390  -1.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.894   0.677   0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.221  -0.062   0.113  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.803  -0.343   0.321  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.508   0.207   0.280  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.451  -0.295  -0.646  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.184  -1.226  -1.456  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.850   0.248  -0.733  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.845  -0.840  -0.348  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.980   1.258   0.216  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.991  -0.912   1.702  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.084  -0.851   2.584  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.204  -1.513   1.985  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.818   1.770  -1.432  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.156   2.301  -1.120  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.503   0.730  -2.026  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.855   1.422   0.945  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.911   0.372  -0.648  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.712   0.028   1.097  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.118  -1.129  -0.126  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.918  -1.144  -0.426  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.796   0.973   0.915  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.083   0.579  -1.750  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.997  -1.571  -1.170  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.809  -0.392  -0.039  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.459  -1.433   0.517  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.198   2.111  -0.241  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.180  -2.355   2.552  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   11   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9   10   23
CONECT    9   24   25   26
CONECT   10   27
CONECT   11   12   12   13
CONECT   13   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Lactoyl-valine	HMDB

Chemical Formula

C₈H₁₅NO₄

Average Molecular Weight

189.211

Monoisotopic Molecular Weight

189.100107967

IUPAC Name

2-[(2S)-2-hydroxypropanamido]-3-methylbutanoic acid

Traditional Name

2-[(2S)-2-hydroxypropanamido]-3-methylbutanoic acid

CAS Registry Number

21753-44-6

SMILES

CC(C)C(NC(=O)[C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1

InChI Key

IJKKTQLUXOILBQ-ZBHICJROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Valine or derivatives
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062181)

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
logP	-0.32	ALOGPS
logP	-0.12	ChemAxon
logS	-0.41	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.13 m³·mol⁻¹	ChemAxon
Polarizability	18.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	142.419	30932474
DeepCCS	[M-H]-	139.104	30932474
DeepCCS	[M-2H]-	175.601	30932474
DeepCCS	[M+Na]+	151.14	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	140.5	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	143.7	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.	2.29 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1313.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	275.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.5 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	360.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	663.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	297.6 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	1020.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	374.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.4 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	129.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Lactoylvaline	CC(C)C(NC(=O)[C@H](C)O)C(O)=O	2821.1	Standard polar	33892256
N-Lactoylvaline	CC(C)C(NC(=O)[C@H](C)O)C(O)=O	1421.4	Standard non polar	33892256
N-Lactoylvaline	CC(C)C(NC(=O)[C@H](C)O)C(O)=O	1555.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Lactoylvaline,1TMS,isomer #1	CC(C)C(NC(=O)[C@H](C)O[Si](C)(C)C)C(=O)O	1568.3	Semi standard non polar	33892256
N-Lactoylvaline,1TMS,isomer #2	CC(C)C(NC(=O)[C@H](C)O)C(=O)O[Si](C)(C)C	1538.8	Semi standard non polar	33892256
N-Lactoylvaline,1TMS,isomer #3	CC(C)C(C(=O)O)N(C(=O)[C@H](C)O)[Si](C)(C)C	1538.0	Semi standard non polar	33892256
N-Lactoylvaline,2TMS,isomer #1	CC(C)C(NC(=O)[C@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1632.0	Semi standard non polar	33892256
N-Lactoylvaline,2TMS,isomer #2	CC(C)C(C(=O)O)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C	1634.8	Semi standard non polar	33892256
N-Lactoylvaline,2TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O)[Si](C)(C)C	1591.4	Semi standard non polar	33892256
N-Lactoylvaline,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C	1697.4	Semi standard non polar	33892256
N-Lactoylvaline,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C	1670.5	Standard non polar	33892256
N-Lactoylvaline,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C)[Si](C)(C)C	1676.1	Standard polar	33892256
N-Lactoylvaline,1TBDMS,isomer #1	CC(C)C(NC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	1805.5	Semi standard non polar	33892256
N-Lactoylvaline,1TBDMS,isomer #2	CC(C)C(NC(=O)[C@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	1762.6	Semi standard non polar	33892256
N-Lactoylvaline,1TBDMS,isomer #3	CC(C)C(C(=O)O)N(C(=O)[C@H](C)O)[Si](C)(C)C(C)(C)C	1773.9	Semi standard non polar	33892256
N-Lactoylvaline,2TBDMS,isomer #1	CC(C)C(NC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2072.3	Semi standard non polar	33892256
N-Lactoylvaline,2TBDMS,isomer #2	CC(C)C(C(=O)O)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2092.3	Semi standard non polar	33892256
N-Lactoylvaline,2TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O)[Si](C)(C)C(C)(C)C	2045.9	Semi standard non polar	33892256
N-Lactoylvaline,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2334.0	Semi standard non polar	33892256
N-Lactoylvaline,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2252.5	Standard non polar	33892256
N-Lactoylvaline,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2124.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoylvaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9200000000-330034082ecb06695628	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoylvaline GC-MS (2 TMS) - 70eV, Positive	splash10-014i-7920000000-3484e47d4897a6513258	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoylvaline 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-Lactoylvaline 10V, Positive-QTOF	splash10-006x-1900000000-acece8f49c0b3f5c9fac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 20V, Positive-QTOF	splash10-00dl-9800000000-e5ee123d2b464c1673fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 40V, Positive-QTOF	splash10-00di-9200000000-766f8a3c6f476358a7c5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 10V, Negative-QTOF	splash10-000i-0900000000-223c2e4dabb683271ab3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 20V, Negative-QTOF	splash10-00y0-5900000000-8330910f64cb480efc7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 40V, Negative-QTOF	splash10-00di-9200000000-1a15d75ae8a6f04eeb6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 10V, Negative-QTOF	splash10-000i-0900000000-187ed99fdf54e18dc163	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 20V, Negative-QTOF	splash10-014i-5900000000-6ed40e9b96c346c2bc83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 40V, Negative-QTOF	splash10-0a4l-9000000000-21f595bb039585a5dbc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 10V, Positive-QTOF	splash10-014l-2900000000-d47afbc7153ef4cce63e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 20V, Positive-QTOF	splash10-0fk9-9700000000-288a5de63d3e071e011f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoylvaline 40V, Positive-QTOF	splash10-00di-9000000000-9ae7cd304ce71e3a08f2	2021-09-23	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

Biological Properties

Cellular Locations

Not Available

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

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

131770417

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

Jansen RS, Addie R, Merkx R, Fish A, Mahakena S, Bleijerveld OB, Altelaar M, IJlst L, Wanders RJ, Borst P, van de Wetering K: N-lactoyl-amino acids are ubiquitous metabolites that originate from CNDP2-mediated reverse proteolysis of lactate and amino acids. Proc Natl Acad Sci U S A. 2015 May 26;112(21):6601-6. doi: 10.1073/pnas.1424638112. Epub 2015 May 11. [PubMed:25964343 ]

Showing metabocard for N-Lactoylvaline (HMDB0062181)

MOL for HMDB0062181 (N-Lactoylvaline)

3D MOL for HMDB0062181 (N-Lactoylvaline)

3D SDF for HMDB0062181 (N-Lactoylvaline)

3D-SDF for HMDB0062181 (N-Lactoylvaline)

PDB for HMDB0062181 (N-Lactoylvaline)

3D PDB for HMDB0062181 (N-Lactoylvaline)

SMILES for HMDB0062181 (N-Lactoylvaline)

INCHI for HMDB0062181 (N-Lactoylvaline)

Structure for HMDB0062181 (N-Lactoylvaline)

3D Structure for HMDB0062181 (N-Lactoylvaline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra