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Showing metabocard for Vanillylamine (HMDB0012309)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:44 UTC
Update Date2023-02-21 17:17:48 UTC
HMDB IDHMDB0012309
Secondary Accession Numbers
  • HMDB12309
Metabolite Identification
Common NameVanillylamine
DescriptionVanillylamine is prepared by reacting vanillin with hydroxylamine or the salts thereof in the presence of an organic salt, which may optionally be produced in situ, wherein the reaction is carried out in an inorganic or organic acid as diluent, and subsequently hydrogenating the resulting vanillyloxime with hydrogen in the presence of a suitable catalyst and an organic and/or inorganic acid.It inhibits microsomal enzyme function; RN given refers to parent cpd. Vanillylamine is a component of capsaicin.In Pseudomonas fluorescens B56 under growing conditions, the cells metabolized vanillylamine to vanillin, and vanillin to vanillic acid and a small amount of vanillyl alcohol. Under non-growing conditions, the cells produced vanillin, vanillic acid and protocatechuic acid from vanillylamine, and vanillic acid supplied to the medium was converted to protocatechuic acid. It is thus suggested that vanillylamine is metabolized to vanillic acid through vanillin by Pseudomonas fluorescens B56 in a rich medium, however, in a starving medium, the bacterial strain further metabolizes vanillic acid to protocatechuic acid. The vanillylamine metabolic activity was slowly induced by the substrate.
Structure
Data?1676999868
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012309 (Vanillylamine)


  Mrv0541 02241203552D          

 11 11  0  0  0  0            999 V2000
    9.2496  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8219  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364  -11.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -12.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -11.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012309 (Vanillylamine)

HMDB0012309
     RDKit          3D
Vanillylamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5410    1.2688    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.3028    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.2207   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.1965    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.3053    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.1794    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.3458   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.2522   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.6770   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -1.1635   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -1.6001   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.2023    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.4863    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.9292    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.9527    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.4378    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.6090    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    1.7846    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.0453   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -1.6453   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.4180   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.2403   -1.4647 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0012309 (Vanillylamine)


  Mrv0541 02241203552D          

 11 11  0  0  0  0            999 V2000
    9.2496  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8219  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364  -11.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -12.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9640  -11.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012309

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3

> <INCHI_KEY>
WRPWWVNUCXQDQV-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.1645933143646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.1998990045344844

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098778006593522

> <JCHEM_PKA_STRONGEST_BASIC>
9.257512626286898

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
42.9755

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012309 (Vanillylamine)

HMDB0012309
     RDKit          3D
Vanillylamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5410    1.2688    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.3028    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.2207   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.1965    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.3053    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.1794    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.3458   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.2522   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.6770   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -1.1635   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -1.6001   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.2023    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.4863    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    0.9292    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    0.9527    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.4378    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.6090    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    1.7846    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.0453   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -1.6453   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.4180   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.2403   -1.4647 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0012309 (Vanillylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.266 -21.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.600 -23.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.267 -23.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.267 -20.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.934 -20.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.600 -21.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.933 -23.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.933 -21.568   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      25.268 -21.568   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      18.599 -23.878   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.599 -20.798   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    6    3                                                       
CONECT    3    2    7                                                       
CONECT    4    8    6                                                       
CONECT    5    6    9                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0012309 (Vanillylamine)

COMPND    HMDB0012309
HETATM    1  C1  UNL     1      -2.541   1.269   1.290  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.535   0.303   0.267  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.319  -0.221  -0.155  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.129   0.197   0.418  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.091  -0.305   0.020  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.329   0.179   0.669  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.885   1.346  -0.027  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.079  -1.252  -0.985  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.117  -1.677  -1.566  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.327  -1.163  -1.155  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.516  -1.600  -1.748  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.997   2.202   0.962  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.608   1.486   1.525  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.019   0.929   2.206  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.147   0.953   1.217  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.204   0.438   1.729  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.131  -0.609   0.585  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.547   1.785   0.682  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.520   1.045  -0.816  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.020  -1.645  -1.299  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.135  -2.418  -2.354  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.415  -1.240  -1.465  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   15
CONECT    5    6    8    8
CONECT    6    7   16   17
CONECT    7   18   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   22
END
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SMILES for HMDB0012309 (Vanillylamine)

COC1=CC(CN)=CC=C1O
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INCHI for HMDB0012309 (Vanillylamine)

InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-3-methoxybenzylamineChEBI
Vanillylamine hydrochlorideMeSH
(3-Methoxy-4-hydroxyphenyl)methylamineHMDB
(4-Hydroxy-3-methoxyphenyl)methanamineHMDB
3-Methoxy-4-hydroxybenzylamineHMDB
4-Aminomethyl-2-methoxy-phenolHMDB
a-amino-2-Methoxy-P-cresolHMDB
alpha-amino-2-Methoxy-P-cresolHMDB
Chemical FormulaC8H11NO2
Average Molecular Weight153.1784
Monoisotopic Molecular Weight153.078978601
IUPAC Name4-(aminomethyl)-2-methoxyphenol
Traditional Namevanillylamine
CAS Registry Number1196-92-5
SMILES
COC1=CC(CN)=CC=C1O
InChI Identifier
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
InChI KeyWRPWWVNUCXQDQV-UHFFFAOYSA-N
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
  • Anisole
  • Benzylamine
  • Phenol ether
  • Phenylmethylamine
  • Methoxybenzene
  • Phenoxy compound
  • Aralkylamine
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.37Predicted by ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.1 g/LALOGPS
logP-0.37ALOGPS
logP0.2ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)10.1ChemAxon
pKa (Strongest Basic)9.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.98 m³·mol⁻¹ChemAxon
Polarizability16.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.51531661259
DarkChem[M-H]-131.45531661259
DeepCCS[M+H]+136.13530932474
DeepCCS[M-H]-133.52630932474
DeepCCS[M-2H]-170.1530932474
DeepCCS[M+Na]+145.25330932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VanillylamineCOC1=CC(CN)=CC=C1O2343.4Standard polar33892256
VanillylamineCOC1=CC(CN)=CC=C1O1485.8Standard non polar33892256
VanillylamineCOC1=CC(CN)=CC=C1O1479.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Vanillylamine,1TMS,isomer #1COC1=CC(CN)=CC=C1O[Si](C)(C)C1524.7Semi standard non polar33892256
Vanillylamine,1TMS,isomer #2COC1=CC(CN[Si](C)(C)C)=CC=C1O1672.4Semi standard non polar33892256
Vanillylamine,2TMS,isomer #1COC1=CC(CN[Si](C)(C)C)=CC=C1O[Si](C)(C)C1709.9Semi standard non polar33892256
Vanillylamine,2TMS,isomer #1COC1=CC(CN[Si](C)(C)C)=CC=C1O[Si](C)(C)C1713.2Standard non polar33892256
Vanillylamine,2TMS,isomer #1COC1=CC(CN[Si](C)(C)C)=CC=C1O[Si](C)(C)C1910.5Standard polar33892256
Vanillylamine,2TMS,isomer #2COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O1856.8Semi standard non polar33892256
Vanillylamine,2TMS,isomer #2COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O1872.2Standard non polar33892256
Vanillylamine,2TMS,isomer #2COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2123.3Standard polar33892256
Vanillylamine,3TMS,isomer #1COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1907.1Semi standard non polar33892256
Vanillylamine,3TMS,isomer #1COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1853.0Standard non polar33892256
Vanillylamine,3TMS,isomer #1COC1=CC(CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1865.8Standard polar33892256
Vanillylamine,1TBDMS,isomer #1COC1=CC(CN)=CC=C1O[Si](C)(C)C(C)(C)C1790.7Semi standard non polar33892256
Vanillylamine,1TBDMS,isomer #2COC1=CC(CN[Si](C)(C)C(C)(C)C)=CC=C1O1923.7Semi standard non polar33892256
Vanillylamine,2TBDMS,isomer #1COC1=CC(CN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2182.3Semi standard non polar33892256
Vanillylamine,2TBDMS,isomer #1COC1=CC(CN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2173.5Standard non polar33892256
Vanillylamine,2TBDMS,isomer #1COC1=CC(CN[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2183.5Standard polar33892256
Vanillylamine,2TBDMS,isomer #2COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2286.5Semi standard non polar33892256
Vanillylamine,2TBDMS,isomer #2COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2300.0Standard non polar33892256
Vanillylamine,2TBDMS,isomer #2COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2269.9Standard polar33892256
Vanillylamine,3TBDMS,isomer #1COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2576.4Semi standard non polar33892256
Vanillylamine,3TBDMS,isomer #1COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2463.9Standard non polar33892256
Vanillylamine,3TBDMS,isomer #1COC1=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2239.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vanillylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uki-2900000000-d5ed8892e8568b393edd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vanillylamine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9840000000-462a8b054cdaddad16df2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vanillylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 10V, Positive-QTOFsplash10-0udr-0900000000-588e9f7928e6bcaeba552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 20V, Positive-QTOFsplash10-000i-0900000000-e613ce746a794bf25bc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 40V, Positive-QTOFsplash10-0a4r-9800000000-33660f51ee6461b3ff242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 10V, Negative-QTOFsplash10-0udi-0900000000-81c546c257f59fa390142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 20V, Negative-QTOFsplash10-0udi-0900000000-c6fb5dc43d472c48a3392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 40V, Negative-QTOFsplash10-0a7i-9500000000-456c186406c0aaf993962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 10V, Positive-QTOFsplash10-000i-0900000000-d4b025a07ee52920190f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 20V, Positive-QTOFsplash10-000i-1900000000-f7d984c35b8cc244edf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 40V, Positive-QTOFsplash10-0ldi-9300000000-319bbc5b97240f2c226a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 10V, Negative-QTOFsplash10-0udi-0900000000-7dce64964e149969758f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 20V, Negative-QTOFsplash10-0udr-0900000000-f97dfd19cd7c5f3624b22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanillylamine 40V, Negative-QTOFsplash10-0udi-2900000000-93f1309e39396c8a04c62021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB028931
KNApSAcK IDC00053891
Chemspider ID64127
KEGG Compound IDC16666
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVanillylamine
METLIN IDNot Available
PubChem Compound70966
PDB IDNot Available
ChEBI ID46958
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