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Showing metabocard for (R)-pantoate (HMDB0303992)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:15:21 UTC
Update Date2021-09-24 06:15:21 UTC
HMDB IDHMDB0303992
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-pantoate
Description(r)-pantoate, also known as (R)-pantoic acid, is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group (r)-pantoate is soluble (in water) and a weakly acidic compound (based on its pKa). (r)-pantoate can be found in a number of food items such as spinach, gooseberry, chanterelle, and walnut, which makes (r)-pantoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303992 ((R)-pantoate)


  Mrv1533005141512232D          

 10  9  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for HMDB0303992 ((R)-pantoate)

HMDB0303992
     RDKit          3D
(R)-pantoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.4289   -1.0136    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -0.1704   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.9892   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.0505    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    1.9276    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.1138   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -1.1480   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.7402    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.8868    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    1.1711    0.4771 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5790   -1.3094    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -0.5070    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -1.9852    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.2806   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.7996   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.3347   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.6872    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.5307   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.8320    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.6551   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.0576   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
M  CHG  1  10  -1
M  END
Download

3D SDF for HMDB0303992 ((R)-pantoate)


  Mrv1533005141512232D          

 10  9  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
HMDB0303992

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1

> <INCHI_KEY>
OTOIIPJYVQJATP-UHFFFAOYSA-M

> <FORMULA>
C6H11O4

> <MOLECULAR_WEIGHT>
147.151

> <EXACT_MASS>
147.066282414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.952621003062422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48710460333333305

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.75748740826327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
44.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303992 ((R)-pantoate)

HMDB0303992
     RDKit          3D
(R)-pantoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.4289   -1.0136    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -0.1704   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.9892   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.0505    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    1.9276    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.1138   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -1.1480   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.7402    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.8868    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    1.1711    0.4771 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5790   -1.3094    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -0.5070    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -1.9852    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.2806   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.7996   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.3347   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.6872    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.5307   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.8320    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.6551   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.0576   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
M  CHG  1  10  -1
M  END
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PDB for HMDB0303992 ((R)-pantoate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303992 ((R)-pantoate)

COMPND    HMDB0303992
HETATM    1  C1  UNL     1      -0.429  -1.014   1.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.351  -0.170  -0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.888  -0.989  -1.238  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.209   1.051   0.018  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.937   1.928   1.029  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.093   0.114  -0.394  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.691  -1.148  -0.607  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.845   0.740   0.700  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.340   0.887   1.823  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.129   1.171   0.477  1.00  0.00           O1-
HETATM   11  H1  UNL     1       0.579  -1.309   1.573  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.963  -0.507   2.018  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.944  -1.985   0.969  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.913  -0.281  -2.083  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.203  -1.800  -1.496  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.893  -1.335  -0.933  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.263   0.687   0.159  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.220   1.531  -0.995  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.258   2.832   0.758  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.184   0.655  -1.355  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.608  -1.058  -0.950  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    6
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9    9   10
END
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SMILES for HMDB0303992 ((R)-pantoate)

CC(C)(CO)C(O)C([O-])=O
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INCHI for HMDB0303992 ((R)-pantoate)

InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(R)-Pantoic acidGenerator
Chemical FormulaC6H11O4
Average Molecular Weight147.151
Monoisotopic Molecular Weight147.066282414
IUPAC Name2,4-dihydroxy-3,3-dimethylbutanoate
Traditional Name2,4-dihydroxy-3,3-dimethylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(O)C([O-])=O
InChI Identifier
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
InChI KeyOTOIIPJYVQJATP-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Short-chain hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.34ALOGPS
logP-0.49ChemAxon
logS0.46ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.85 m³·mol⁻¹ChemAxon
Polarizability13.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.09832859911
AllCCS[M+H-H2O]+130.12332859911
AllCCS[M+Na]+138.86832859911
AllCCS[M+NH4]+137.80132859911
AllCCS[M-H]-127.90432859911
AllCCS[M+Na-2H]-130.24932859911
AllCCS[M+HCOO]-132.8732859911
DeepCCS[M+H]+134.34930932474
DeepCCS[M-H]-131.21430932474
DeepCCS[M-2H]-168.15930932474
DeepCCS[M+Na]+143.06530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1739 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1250.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid322.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid87.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid379.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)87.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid663.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid249.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1058.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate494.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water159.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-pantoate 10V, Negative-QTOFsplash10-004i-2900000000-fb0824af75814ef0f29a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-pantoate 20V, Negative-QTOFsplash10-00di-9500000000-cb9d9a3874790be2e18b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-pantoate 40V, Negative-QTOFsplash10-00di-9000000000-a6700f9f20f7e83d2a1f2019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030150
KNApSAcK IDNot Available
Chemspider ID2532948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3283973
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available