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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:26 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034493

Secondary Accession Numbers

HMDB34493

Metabolite Identification

Common Name

Valtrate

Description

Valtrate, also known as valtric acid, belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review a significant number of articles have been published on Valtrate.

Structure

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

  Mrv0541 05061307502D          

 15 17  0  0  0  0            999 V2000
    3.4884    2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    3.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    3.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034493

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=COC(O)C2C1=CC(O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2

> <INCHI_KEY>
OHFUJVGMWXATSG-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.091284326933597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.9510999933333328

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49042507092599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936852460722658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7861103224134682

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
50.2464

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.512   5.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.857   5.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.660   2.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.527   1.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.990   4.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.455   4.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.062   4.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.588   2.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.258   1.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.110   3.406   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.188   6.795   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.789   5.812   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.391   0.315   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.793   1.474   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.584   3.198   0.000  0.00  0.00           O+0
CONECT    1    6    7                                                       
CONECT    2    5   11                                                       
CONECT    3    5   14                                                       
CONECT    4   10   15                                                       
CONECT    5    2    3    6                                                  
CONECT    6    1    5    8                                                  
CONECT    7    1   10   12                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8   13   14                                                  
CONECT   10    4    7    8   15                                             
CONECT   11    2                                                            
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14    3    9                                                       
CONECT   15    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0034493
HETATM    1  O1  UNL     1      -4.009  -0.143   0.471  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.873  -0.848   0.098  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.714   0.056   0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.878   1.291   0.588  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.794   2.124   0.679  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.443   1.955   0.070  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.519   2.895  -0.984  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.669   0.609  -0.530  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.365  -0.394  -0.129  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.179  -1.603  -0.147  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.618  -1.496  -0.562  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.404  -2.446   0.037  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.906  -0.090  -0.097  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.616   0.087   1.125  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.140   0.453  -0.106  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.596  -0.030  -0.323  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.956  -1.246  -0.936  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.761  -1.684   0.823  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.843   1.725   0.856  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.244   2.202   0.759  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.330   2.809  -1.488  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.650   0.623  -1.655  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.330  -2.522   0.096  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.658  -1.524  -1.675  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.969  -2.873  -0.656  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.308   0.852   1.857  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.128  -0.781   1.630  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   13   22
CONECT    9   10   10
CONECT   10   11   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   15
CONECT   14   15   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Valtric acid	Generator
Baldrisedon	HMDB
Halazuchrome b	HMDB
Valepotriate	HMDB
Valepotriatum	HMDB
Valtratum	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

Traditional Name

4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

CAS Registry Number

18296-44-1

SMILES

OCC1=COC(O)C2C1=CC(O)C21CO1

InChI Identifier

InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2

InChI Key

OHFUJVGMWXATSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Iridoid-skeleton
Bicyclic monoterpenoid
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034493)

Source

Endogenous

Endogenous (HMDB: HMDB0034493)

Plant

Plant (HMDB: HMDB0034493)

Animal

Animal (HMDB: HMDB0034493)

Exogenous

Food

Food (HMDB: HMDB0034493)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0034493)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034493)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034493)

Lipid metabolism pathway (HMDB: HMDB0034493)

Cellular process

Cell signaling (HMDB: HMDB0034493)

Biochemical process

Lipid transport (HMDB: HMDB0034493)

Role

Biological role

Energy source (HMDB: HMDB0034493)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034493)

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	8.46 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	125 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.25 m³·mol⁻¹	ChemAxon
Polarizability	20.09 Å³	ChemAxon
Number of Rings	3	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]+	147.378	31661259
DarkChem	[M-H]-	143.776	31661259
DeepCCS	[M-2H]-	175.956	30932474
DeepCCS	[M+Na]+	151.521	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	145.0	32859911
AllCCS	[M+Na-2H]-	144.8	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valtrate	OCC1=COC(O)C2C1=CC(O)C21CO1	3348.2	Standard polar	33892256
Valtrate	OCC1=COC(O)C2C1=CC(O)C21CO1	1895.5	Standard non polar	33892256
Valtrate	OCC1=COC(O)C2C1=CC(O)C21CO1	2023.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valtrate,1TMS,isomer #1	C[Si](C)(C)OCC1=COC(O)C2C1=CC(O)C21CO1	1965.0	Semi standard non polar	33892256
Valtrate,1TMS,isomer #2	C[Si](C)(C)OC1OC=C(CO)C2=CC(O)C3(CO3)C21	1988.9	Semi standard non polar	33892256
Valtrate,1TMS,isomer #3	C[Si](C)(C)OC1C=C2C(CO)=COC(O)C2C12CO2	2010.6	Semi standard non polar	33892256
Valtrate,2TMS,isomer #1	C[Si](C)(C)OCC1=COC(O[Si](C)(C)C)C2C1=CC(O)C21CO1	2007.7	Semi standard non polar	33892256
Valtrate,2TMS,isomer #2	C[Si](C)(C)OCC1=COC(O)C2C1=CC(O[Si](C)(C)C)C21CO1	2041.9	Semi standard non polar	33892256
Valtrate,2TMS,isomer #3	C[Si](C)(C)OC1OC=C(CO)C2=CC(O[Si](C)(C)C)C3(CO3)C21	2057.7	Semi standard non polar	33892256
Valtrate,3TMS,isomer #1	C[Si](C)(C)OCC1=COC(O[Si](C)(C)C)C2C1=CC(O[Si](C)(C)C)C21CO1	2046.4	Semi standard non polar	33892256
Valtrate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=COC(O)C2C1=CC(O)C21CO1	2230.3	Semi standard non polar	33892256
Valtrate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC=C(CO)C2=CC(O)C3(CO3)C21	2251.0	Semi standard non polar	33892256
Valtrate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C=C2C(CO)=COC(O)C2C12CO2	2268.9	Semi standard non polar	33892256
Valtrate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=COC(O[Si](C)(C)C(C)(C)C)C2C1=CC(O)C21CO1	2500.4	Semi standard non polar	33892256
Valtrate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=COC(O)C2C1=CC(O[Si](C)(C)C(C)(C)C)C21CO1	2520.8	Semi standard non polar	33892256
Valtrate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC=C(CO)C2=CC(O[Si](C)(C)C(C)(C)C)C3(CO3)C21	2551.5	Semi standard non polar	33892256
Valtrate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=COC(O[Si](C)(C)C(C)(C)C)C2C1=CC(O[Si](C)(C)C(C)(C)C)C21CO1	2761.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valtrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m0-1900000000-e41061979aa2888128bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valtrate GC-MS (3 TMS) - 70eV, Positive	splash10-0110-4239100000-57a7f87084e7ed6eeeec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valtrate 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 - Valtrate 10V, Positive-QTOF	splash10-01ot-0950000000-c987cec2f1b619e328db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 20V, Positive-QTOF	splash10-002b-1900000000-d15c707035c5aa803f28	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 40V, Positive-QTOF	splash10-056r-5900000000-57f8b99badf5e5a0d480	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 10V, Negative-QTOF	splash10-03di-1790000000-0efd675f95b4baa3b378	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 20V, Negative-QTOF	splash10-01qc-0910000000-b117ca186dbc2ad46f7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 40V, Negative-QTOF	splash10-0a4i-8900000000-4100f26c55e2a1408b01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 10V, Negative-QTOF	splash10-03di-0290000000-64fc86a93127ddb3f5f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 20V, Negative-QTOF	splash10-03di-0980000000-e942b3ade822a435d7f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 40V, Negative-QTOF	splash10-000x-3910000000-17ff1ae953319e1f2873	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 10V, Positive-QTOF	splash10-03di-0190000000-7e3487ee8d63ad9eadd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 20V, Positive-QTOF	splash10-01ot-0940000000-1f9a3393c167860a62e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valtrate 40V, Positive-QTOF	splash10-03di-1930000000-a57c22aff85de582d958	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

Cytoplasm
Extracellular
Membrane

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

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

131751569

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1522201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Valtrate (HMDB0034493)

MOL for HMDB0034493 (Valtrate)

3D MOL for HMDB0034493 (Valtrate)

3D SDF for HMDB0034493 (Valtrate)

3D-SDF for HMDB0034493 (Valtrate)

PDB for HMDB0034493 (Valtrate)

3D PDB for HMDB0034493 (Valtrate)

SMILES for HMDB0034493 (Valtrate)

INCHI for HMDB0034493 (Valtrate)

Structure for HMDB0034493 (Valtrate)

3D Structure for HMDB0034493 (Valtrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra