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Showing metabocard for Pyridoxine hydrochloride (HMDB0301760)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:56:48 UTC
Update Date2021-09-22 16:56:48 UTC
HMDB IDHMDB0301760
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyridoxine hydrochloride
Descriptionpyridoxine hydrochloride, also known as pyridoxin or vitamin B6 hydrochloride, belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group. pyridoxine hydrochloride is a drug. Based on a literature review a significant number of articles have been published on pyridoxine hydrochloride.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301760 (Pyridoxine hydrochloride)


  Mrv0541 02241218152D          

 13 12  0  0  0  0            999 V2000
    1.2827    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1247    0.0000 Cl  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
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for HMDB0301760 (Pyridoxine hydrochloride)

HMDB0301760
     RDKit          3D
Pyridoxine hydrochloride
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3015   -0.8061   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.7226   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.6917   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.6002   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.5211   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -0.5413   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.6224    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.5748    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.5480    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3417   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.4487    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    1.3257    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.4887    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.9358   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -0.2142   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.4343   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.0237   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.3413   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.1465    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.2532    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    2.3091    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    3.2434   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.3627    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 11  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0301760 (Pyridoxine hydrochloride)


  Mrv0541 02241218152D          

 13 12  0  0  0  0            999 V2000
    1.2827    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1247    0.0000 Cl  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
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301760

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H

> <INCHI_KEY>
ZUFQODAHGAHPFQ-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO3

> <MOLECULAR_WEIGHT>
205.639

> <EXACT_MASS>
205.050570962

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.109361505021667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

> <JCHEM_LOGP>
-0.9513212983333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301760 (Pyridoxine hydrochloride)

HMDB0301760
     RDKit          3D
Pyridoxine hydrochloride
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3015   -0.8061   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.7226   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.6917   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.6002   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.5211   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -0.5413   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.6224    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.5748    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.5480    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3417   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.4487    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    1.3257    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.4887    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.9358   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -0.2142   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.4343   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.0237   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.3413   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.1465    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.2532    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    2.3091    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    3.2434   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.3627    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 11  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0301760 (Pyridoxine hydrochloride)

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  O   UNK     0       2.394   0.225   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.197  -0.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.150   0.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.150   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.469   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.197   3.966   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.496  -2.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.496  -0.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.694   0.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.041  -0.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.496   2.469   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.694   1.721   0.000  0.00  0.00           N+0
HETATM   13 Cl   UNK     0       4.041  -3.966   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0301760 (Pyridoxine hydrochloride)

COMPND    HMDB0301760
HETATM    1  C1  UNL     1       3.302  -0.806  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.811  -0.723  -0.390  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.074  -1.692  -0.877  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.264  -1.600  -0.893  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.889  -0.521  -0.411  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.422  -0.541  -0.348  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.486  -1.622   0.657  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.176   0.575   0.136  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.036   1.548   0.794  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.725   2.342  -0.121  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.172   0.449   0.126  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.111   1.326   0.614  1.00  0.00           O  
HETATM   13 CL1  UNL     1       0.692   0.000   0.000  1.00  0.00          CL  
HETATM   14  H1  UNL     1       3.467  -0.489   0.827  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.538  -1.936  -0.264  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.782  -0.214  -0.955  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.903  -2.434  -1.390  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.823  -1.024  -1.300  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.878   0.341  -0.071  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.168  -2.147   0.758  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.486   1.253   1.691  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.203   2.309   1.119  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.582   3.243  -0.277  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.786   2.363   0.782  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.692   0.000   0.000  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    5   17
CONECT    5    6    8
CONECT    6    7   18   19
CONECT    7   20
CONECT    8    9   11   11
CONECT    9   10   21   22
CONECT   10   23
CONECT   11   12
CONECT   12   24
CONECT   13   25
END
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SMILES for HMDB0301760 (Pyridoxine hydrochloride)

Cl.CC1=C(O)C(CO)=C(CO)C=N1
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INCHI for HMDB0301760 (Pyridoxine hydrochloride)

InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochlorideChEBI
3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochlorideChEBI
5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochlorideChEBI
Pyridoxol hydrochlorideChEBI
Vitamin b6 hydrochlorideChEBI
Hexa-betalinKegg
3-Hydroxy-4,5-dimethylol-a-picoline hydrochlorideGenerator
3-Hydroxy-4,5-dimethylol-α-picoline hydrochlorideGenerator
PyridoxinMeSH
PyridoxineMeSH
PyridoxolMeSH
RodexMeSH
Chemical FormulaC8H12ClNO3
Average Molecular Weight205.639
Monoisotopic Molecular Weight205.050570962
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
Traditional Namepyridoxine hydrochloride
CAS Registry Number58-56-0
SMILES
Cl.CC1=C(O)C(CO)=C(CO)C=N1
InChI Identifier
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
InChI KeyZUFQODAHGAHPFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridoxines
Direct ParentPyridoxines
Alternative Parents
Substituents
  • Pyridoxine
  • Hydroxypyridine
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Hydrochloride
  • Aromatic alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
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-0.95ChemAxon
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.11 m³·mol⁻¹ChemAxon
Polarizability17.11 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
AllCCS[M+H]+143.61932859911
AllCCS[M+H-H2O]+139.41632859911
AllCCS[M+Na]+148.66132859911
AllCCS[M+NH4]+147.53332859911
AllCCS[M-H]-140.24932859911
AllCCS[M+Na-2H]-141.74532859911
AllCCS[M+HCOO]-143.46132859911
DeepCCS[M+H]+139.98430932474
DeepCCS[M-H]-136.26930932474
DeepCCS[M-2H]-173.52130932474
DeepCCS[M+Na]+149.05930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 10V, Positive-QTOFsplash10-0a4i-0090000000-fb41494ab6e8b7c05a352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 20V, Positive-QTOFsplash10-0a4i-0090000000-fb41494ab6e8b7c05a352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 40V, Positive-QTOFsplash10-0a4i-0090000000-fb41494ab6e8b7c05a352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 10V, Negative-QTOFsplash10-0udi-0090000000-f6c4a0db44061d6599142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 20V, Negative-QTOFsplash10-0udi-0090000000-f6c4a0db44061d6599142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine hydrochloride 40V, Negative-QTOFsplash10-0udi-0090000000-f6c4a0db44061d6599142016-08-03Wishart 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 IDDBSALT000151
Phenol Explorer Compound IDNot Available
FooDB IDFDB000575
KNApSAcK IDNot Available
Chemspider ID5797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6019
PDB IDNot Available
ChEBI ID30961
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1279581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available