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Showing metabocard for N-(alpha-Linolenoyl)tyrosine (HMDB0341342)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:33:19 UTC
Update Date2022-09-22 18:34:49 UTC
HMDB IDHMDB0341342
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(alpha-Linolenoyl)tyrosine
DescriptionN-(alpha-Linolenoyl)tyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(alpha-Linolenoyl)tyrosine.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)


  Mrv1652309092223112D          

 38 38  0  0  0  0            999 V2000
   -2.1730   -2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -8.3309    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
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)

Download
3D SDF for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)

  Mrv1652309092223112D          

 38 38  0  0  0  0            999 V2000
   -2.1730   -2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -8.3309    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
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341342

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
DEQLZTQITSWABQ-PDBXOOCHSA-N

> <FORMULA>
C27H39NO4

> <MOLECULAR_WEIGHT>
441.612

> <EXACT_MASS>
441.28790874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.727050477275654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trien-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
7.695801313333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.954480887813719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9063029816726336

> <JCHEM_PKA_STRONGEST_BASIC>
1.3529892573519913

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
134.05440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trien-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)
Download
PDB for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      -4.056  -4.882   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.286  -6.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -6.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976  -4.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -7.549   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -5.596  -7.549   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -3.286  -8.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056 -10.216   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -5.596 -10.216   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -3.286 -11.550   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -4.056 -12.884   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -1.746 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.976 -12.884   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -1.746 -14.217   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       0.564 -12.884   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.334 -14.217   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564 -10.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -8.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -8.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644 -10.216   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184 -10.216   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.264 -10.216   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.264 -12.884   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.804 -12.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.574 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.114 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.884 -10.216   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.424 -10.216   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.194 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.734 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.424 -12.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.884 -12.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.574 -14.217   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.114 -14.217   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.804 -15.551   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   27   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

Download
3D PDB for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)
Download
SMILES for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
Download
INCHI for HMDB0341342 (N-(alpha-Linolenoyl)tyrosine)
InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(a-Linolenoyl)tyrosineGenerator
N-(Α-linolenoyl)tyrosineGenerator
Chemical FormulaC27H39NO4
Average Molecular Weight441.612
Monoisotopic Molecular Weight441.28790874
IUPAC Name2-{[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trien-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-{[(9Z,12Z,15Z)-1-hydroxyoctadeca-9,12,15-trien-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-
InChI KeyDEQLZTQITSWABQ-PDBXOOCHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentTyrosine and derivatives  
Alternative Parents
Substituents
  • Tyrosine or derivatives
    • 

  • Phenylalanine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • 3-phenylpropanoic-acid
    • 

  • Amphetamine or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • N-acyl-amine
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP7.7ChemAxon
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)1.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.12 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity134.05 m³·mol⁻¹ChemAxon
Polarizability51.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8043642  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9867951  
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 References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]