Hmdb loader

Showing metabocard for vanillyl mandelate (HMDB0304531)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:29:25 UTC
Update Date2021-09-24 10:29:25 UTC
HMDB IDHMDB0304531
Secondary Accession NumbersNone
Metabolite Identification
Common Namevanillyl mandelate
DescriptionVanillyl mandelate, also known as 3-methoxy-4-hydroxymandelate or vanilmandelic acid, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillyl mandelate is soluble (in water) and a weakly acidic compound (based on its pKa). Vanillyl mandelate can be found in a number of food items such as brazil nut, feijoa, kiwi, and redcurrant, which makes vanillyl mandelate a potential biomarker for the consumption of these food products. Vanillylmandelic acid (VMA) is a chemical intermediate in the synthesis of artificial vanilla flavorings and is an end-stage metabolite of the catecholamines, epinephrine, and norepinephrine. It is produced via intermediary metabolites .
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304531 (vanillyl mandelate)


  Mrv1533005141521482D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  CHG  1   3  -1
M  END
Download

3D MOL for HMDB0304531 (vanillyl mandelate)

HMDB0304531
     RDKit          3D
vanillyl mandelate
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8665   -1.5599   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.1598   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4121   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -0.4231    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.0864    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.9007    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -2.0438   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.4774    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.5127   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.1848    0.5410 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0870    1.4476    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    2.2954   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.7779   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.5720   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.8402   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.8976    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.0952   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.5003    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.1475    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -2.7033    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.9021    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    3.3568   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.5706   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  CHG  1  10  -1
M  END
Download

3D SDF for HMDB0304531 (vanillyl mandelate)


  Mrv1533005141521482D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
HMDB0304531

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1

> <INCHI_KEY>
CGQCWMIAEPEHNQ-UHFFFAOYSA-M

> <FORMULA>
C9H9O5

> <MOLECULAR_WEIGHT>
197.167

> <EXACT_MASS>
197.04554697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.114457950159352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.43459905733333315

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.913823964089037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113631257291667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128024057113833

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
57.985

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanilmandelate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304531 (vanillyl mandelate)

HMDB0304531
     RDKit          3D
vanillyl mandelate
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8665   -1.5599   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.1598   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4121   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -0.4231    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.0864    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.9007    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -2.0438   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.4774    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.5127   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.1848    0.5410 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0870    1.4476    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    2.2954   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.7779   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.5720   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.8402   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.8976    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.0952   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.5003    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.1475    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -2.7033    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.9021    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    3.3568   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.5706   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  CHG  1  10  -1
M  END
Download

PDB for HMDB0304531 (vanillyl mandelate)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   14                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    5                                                       
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0304531 (vanillyl mandelate)

COMPND    HMDB0304531
HETATM    1  C1  UNL     1       2.866  -1.560  -0.266  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.682  -0.160  -0.316  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.428   0.412  -0.171  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.348  -0.423   0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.945   0.086   0.180  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.007  -0.901   0.397  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.749  -2.044  -0.402  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.360  -0.477   0.057  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.566   0.513  -0.665  1.00  0.00           O  
HETATM   10  O4  UNL     1      -4.444  -1.185   0.541  1.00  0.00           O1-
HETATM   11  C7  UNL     1      -1.087   1.448   0.126  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.008   2.295  -0.074  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.274   1.778  -0.224  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.391   2.572  -0.424  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.896  -1.840  -0.491  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.606  -1.898   0.772  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.180  -2.095  -0.959  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.517  -1.500   0.061  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.990  -1.147   1.485  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.255  -2.703   0.180  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.043   1.902   0.245  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.114   3.357  -0.115  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.362   3.571  -0.474  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6   11   11
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9    9   10
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   23
END
Download

SMILES for HMDB0304531 (vanillyl mandelate)

COC1=CC(=CC=C1O)C(O)C([O-])=O
Download

INCHI for HMDB0304531 (vanillyl mandelate)

InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methoxy-4-hydroxymandelateChEBI
VanilmandelateChEBI
3-Methoxy-4-hydroxymandelic acidGenerator
Vanilmandelic acidGenerator
Vanillylmandelic acidGenerator
Vanillyl mandelic acidGenerator
Chemical FormulaC9H9O5
Average Molecular Weight197.167
Monoisotopic Molecular Weight197.04554697
IUPAC Name2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
Traditional Namevanilmandelate
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C(O)C([O-])=O
InChI Identifier
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1
InChI KeyCGQCWMIAEPEHNQ-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.05ALOGPS
logP0.43ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.98 m³·mol⁻¹ChemAxon
Polarizability18.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.82932859911
AllCCS[M+H-H2O]+139.66932859911
AllCCS[M+Na]+148.81732859911
AllCCS[M+NH4]+147.70132859911
AllCCS[M-H]-138.15732859911
AllCCS[M+Na-2H]-138.75532859911
AllCCS[M+HCOO]-139.49232859911
DeepCCS[M+H]+137.44130932474
DeepCCS[M-H]-133.83230932474
DeepCCS[M-2H]-170.11630932474
DeepCCS[M+Na]+146.18230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - vanillyl mandelate 10V, Negative-QTOFsplash10-0002-0900000000-38ced88b7c8a1ca13eb32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - vanillyl mandelate 20V, Negative-QTOFsplash10-05ai-0900000000-fab83445f2b875e1e1e72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - vanillyl mandelate 40V, Negative-QTOFsplash10-0a4i-2900000000-0c61d948b4ae7f53294c2019-02-23Wishart 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 IDFDB031252
KNApSAcK IDNot Available
Chemspider ID19951553
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27622
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