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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-02-04 19:22:46 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Carboxyethylvaline

Description

1-Carboxyethylvaline belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 1-Carboxyethylvaline was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID: 31477923 ). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health.

Structure

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


  Mrv1652302042020172D          

 13 12  0  0  0  0            999 V2000
 9991.5300 9992.1445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.5300 9991.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2496 9990.9211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.2496 9990.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5362 9989.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9653 9989.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9653 9991.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8135 9992.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0992 9992.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8135 9993.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2435 9992.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9592 9992.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2435 9993.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240627

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

> <INCHI_KEY>
MHWYRGPPKCKIQY-RITPCOANSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.211

> <EXACT_MASS>
189.100107967

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.48823655046248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.9076449975391225

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4858957422369907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7560038921948915

> <JCHEM_PKA_STRONGEST_BASIC>
8.965436894831956

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
44.846000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-FEB-20         0                                  
HETATM    1  C   UNK     0    8650.8568652.003   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8650.8568650.465   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8652.1998649.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.1998648.179   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8650.8688647.408   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8653.5358647.408   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8653.5358650.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8649.5198652.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8648.1858652.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8649.5198654.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8652.1888652.773   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8653.5248652.003   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8652.1888654.313   0.000  0.00  0.00           O+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0240627
HETATM    1  C1  UNL     1      -1.962  -1.510  -0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.852  -0.281   0.445  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.863   0.733  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.466   0.334   0.232  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.566  -0.628   0.572  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.829  -0.099   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.838   0.059  -1.405  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.911  -1.046   0.485  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.653  -2.113   1.110  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.221  -0.735   0.136  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.407   1.521   1.105  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.473   1.557   2.019  1.00  0.00           O  
HETATM   13  O4  UNL     1      -1.269   2.575   0.955  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.452  -1.277  -1.417  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.044  -1.685  -0.602  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.490  -2.374   0.017  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.013  -0.601   1.480  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.235   1.353   0.825  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.742   0.224  -0.494  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.358   1.414  -0.747  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.387   0.592  -0.825  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.393  -1.530   0.097  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.103   0.876   0.522  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.911   0.034  -1.713  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.273  -0.806  -1.815  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.400   1.016  -1.704  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.008  -1.007   0.696  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.040   3.404   0.413  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    8   23
CONECT    7   24   25   26
CONECT    8    9    9   10
CONECT   10   27
CONECT   11   12   12   13
CONECT   13   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoate	HMDB
(R)-N-(1-Carboxyethyl)-L-valine	HMDB
N-(1-Carboxyethyl)-L-valine	HMDB
N-[(1R)-1-Carboxyethyl]-L-valine	HMDB
1-Carboxyethylvaline	HMDB

Chemical Formula

C₈H₁₅NO₄

Average Molecular Weight

189.211

Monoisotopic Molecular Weight

189.100107967

IUPAC Name

(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid

Traditional Name

(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid

CAS Registry Number

179795-16-5

SMILES

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

InChI Identifier

InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

InChI Key

MHWYRGPPKCKIQY-RITPCOANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alanine or derivatives
L-alpha-amino acid
D-alpha-amino acid
Alpha-amino acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Amino acid
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31477923)

Source

Exogenous

Exogenous (HMDB: HMDB0240627)

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	-1	ALOGPS
logP	-1.9	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.85 m³·mol⁻¹	ChemAxon
Polarizability	18.49 Å³	ChemAxon
Number of Rings	0	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]+	141.816	30932474
DeepCCS	[M-H]-	139.424	30932474
DeepCCS	[M-2H]-	173.206	30932474
DeepCCS	[M+Na]+	148.049	30932474

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.	1.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6566 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	797.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	301.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	55.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.7 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	258.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	484.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	649.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	143.6 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	785.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	341.9 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	323.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Carboxyethylvaline	CC(C)[C@H](N[C@H](C)C(O)=O)C(O)=O	2558.4	Standard polar	33892256
1-Carboxyethylvaline	CC(C)[C@H](N[C@H](C)C(O)=O)C(O)=O	1385.6	Standard non polar	33892256
1-Carboxyethylvaline	CC(C)[C@H](N[C@H](C)C(O)=O)C(O)=O	1518.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Carboxyethylvaline,1TMS,isomer #1	CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C)C(=O)O	1536.2	Semi standard non polar	33892256
1-Carboxyethylvaline,1TMS,isomer #2	CC(C)[C@H](N[C@H](C)C(=O)O)C(=O)O[Si](C)(C)C	1540.3	Semi standard non polar	33892256
1-Carboxyethylvaline,1TMS,isomer #3	CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O)[Si](C)(C)C	1587.4	Semi standard non polar	33892256
1-Carboxyethylvaline,2TMS,isomer #1	CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1589.6	Semi standard non polar	33892256
1-Carboxyethylvaline,2TMS,isomer #2	CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1619.1	Semi standard non polar	33892256
1-Carboxyethylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O)[Si](C)(C)C	1625.9	Semi standard non polar	33892256
1-Carboxyethylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1674.1	Semi standard non polar	33892256
1-Carboxyethylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1667.5	Standard non polar	33892256
1-Carboxyethylvaline,3TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1651.3	Standard polar	33892256
1-Carboxyethylvaline,1TBDMS,isomer #1	CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	1777.7	Semi standard non polar	33892256
1-Carboxyethylvaline,1TBDMS,isomer #2	CC(C)[C@H](N[C@H](C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	1770.4	Semi standard non polar	33892256
1-Carboxyethylvaline,1TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	1838.7	Semi standard non polar	33892256
1-Carboxyethylvaline,2TBDMS,isomer #1	CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2019.4	Semi standard non polar	33892256
1-Carboxyethylvaline,2TBDMS,isomer #2	CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2108.0	Semi standard non polar	33892256
1-Carboxyethylvaline,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2108.8	Semi standard non polar	33892256
1-Carboxyethylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2333.5	Semi standard non polar	33892256
1-Carboxyethylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2264.7	Standard non polar	33892256
1-Carboxyethylvaline,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2124.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Carboxyethylvaline 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 - 1-Carboxyethylvaline 10V, Positive-QTOF	splash10-00kf-3900000000-a397a2b35dfb89fd79be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 20V, Positive-QTOF	splash10-0007-9100000000-fc5e2c15b7239197f903	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 40V, Positive-QTOF	splash10-0006-9000000000-9fc72449d0d1f2db6dd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 10V, Negative-QTOF	splash10-00kr-2900000000-3b6098f5d8321678d48d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 20V, Negative-QTOF	splash10-014i-6900000000-a0f948a2d8742340399d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 40V, Negative-QTOF	splash10-007c-9100000000-53e21dfa9bce276961c2	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	31477923	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

156960905

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

Wilmanski T, Rappaport N, Earls JC, Magis AT, Manor O, Lovejoy J, Omenn GS, Hood L, Gibbons SM, Price ND: Blood metabolome predicts gut microbiome alpha-diversity in humans. Nat Biotechnol. 2019 Oct;37(10):1217-1228. doi: 10.1038/s41587-019-0233-9. Epub 2019 Sep 2. [PubMed:31477923 ]

Showing metabocard for 1-Carboxyethylvaline (HMDB0240627)

MOL for HMDB0240627 (1-Carboxyethylvaline)

3D MOL for HMDB0240627 (1-Carboxyethylvaline)

3D SDF for HMDB0240627 (1-Carboxyethylvaline)

3D-SDF for HMDB0240627 (1-Carboxyethylvaline)

PDB for HMDB0240627 (1-Carboxyethylvaline)

3D PDB for HMDB0240627 (1-Carboxyethylvaline)

SMILES for HMDB0240627 (1-Carboxyethylvaline)

INCHI for HMDB0240627 (1-Carboxyethylvaline)

Structure for HMDB0240627 (1-Carboxyethylvaline)

3D Structure for HMDB0240627 (1-Carboxyethylvaline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra