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Showing metabocard for Dehydrosafynol (HMDB0301833)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 02:53:54 UTC
Update Date2021-09-23 02:53:54 UTC
HMDB IDHMDB0301833
Secondary Accession NumbersNone
Metabolite Identification
Common NameDehydrosafynol
DescriptionDehydrosafynol, also known as (2r,11e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol, is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, dehydrosafynol is considered to be a fatty alcohol lipid molecule. Dehydrosafynol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dehydrosafynol can be found in safflower, which makes dehydrosafynol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301833 (Dehydrosafynol)


  Mrv0541 02241221242D          

 15 14  0  0  1  0            999 V2000
    0.9651   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301833 (Dehydrosafynol)

HMDB0301833
     RDKit          3D
Dehydrosafynol
 25 24  0  0  0  0  0  0  0  0999 V2000
    8.0827    0.0566    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -0.0864    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.9097    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.7796    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.6682    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.5349    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.4312    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.3336    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.2421    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.1489    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.0751   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -0.0106   -0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6738    1.1976   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -1.1532   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418   -0.8933   -2.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    0.1518   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737    0.9202    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   -0.9107    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -1.0380    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    1.8530    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001   -0.2319    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    1.9614   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -2.0738   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5824   -1.2267   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -0.3700   -2.2851 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 12 21  1  1
 13 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0301833 (Dehydrosafynol)


  Mrv0541 02241221242D          

 15 14  0  0  1  0            999 V2000
    0.9651   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301833

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C#CC#CC#CC#C[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1

> <INCHI_KEY>
CZFQZIRMRQWYEB-YWVDXFKGSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.2173

> <EXACT_MASS>
198.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.578996068356535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,11E)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8643487859999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.207443069315481

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.623657164706163

> <JCHEM_PKA_STRONGEST_BASIC>
-3.132711122388952

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
63.3136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrosafynol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301833 (Dehydrosafynol)

HMDB0301833
     RDKit          3D
Dehydrosafynol
 25 24  0  0  0  0  0  0  0  0999 V2000
    8.0827    0.0566    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -0.0864    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.9097    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.7796    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.6682    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.5349    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.4312    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.3336    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.2421    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.1489    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.0751   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -0.0106   -0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6738    1.1976   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -1.1532   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418   -0.8933   -2.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    0.1518   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737    0.9202    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   -0.9107    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -1.0380    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    1.8530    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001   -0.2319    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    1.9614   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -2.0738   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5824   -1.2267   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -0.3700   -2.2851 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 12 21  1  1
 13 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0301833 (Dehydrosafynol)

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       1.802  -8.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.135  -8.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.469  -9.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.803 -10.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.136 -11.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470 -12.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.470 -13.543   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.804 -11.233   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.137 -12.003   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.468  -7.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.866  -6.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.199  -5.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.533  -5.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.867  -5.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.201  -5.073   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0301833 (Dehydrosafynol)

COMPND    HMDB0301833
HETATM    1  C1  UNL     1       8.083   0.057   0.646  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.586  -0.086   0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.771   0.910   0.819  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.333   0.780   0.735  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.132   0.668   0.645  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.725   0.535   0.517  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.530   0.431   0.390  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.881   0.334   0.237  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.078   0.242   0.127  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.487   0.149   0.014  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.687   0.075  -0.073  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.147  -0.011  -0.171  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.674   1.198  -0.608  1.00  0.00           O  
HETATM   14  C13 UNL     1      -6.465  -1.153  -1.109  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.942  -0.893  -2.355  1.00  0.00           O  
HETATM   16  H1  UNL     1       8.438   0.152  -0.402  1.00  0.00           H  
HETATM   17  H2  UNL     1       8.374   0.920   1.240  1.00  0.00           H  
HETATM   18  H3  UNL     1       8.469  -0.911   1.026  1.00  0.00           H  
HETATM   19  H4  UNL     1       6.162  -1.038   0.266  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.235   1.853   1.108  1.00  0.00           H  
HETATM   21  H6  UNL     1      -6.600  -0.232   0.819  1.00  0.00           H  
HETATM   22  H7  UNL     1      -6.101   1.961  -0.352  1.00  0.00           H  
HETATM   23  H8  UNL     1      -6.092  -2.074  -0.641  1.00  0.00           H  
HETATM   24  H9  UNL     1      -7.582  -1.227  -1.152  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.099  -0.370  -2.285  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   14   21
CONECT   13   22
CONECT   14   15   23   24
CONECT   15   25
END
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SMILES for HMDB0301833 (Dehydrosafynol)

C\C=C\C#CC#CC#CC#C[C@@H](O)CO
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INCHI for HMDB0301833 (Dehydrosafynol)

InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diolKegg
Chemical FormulaC13H10O2
Average Molecular Weight198.2173
Monoisotopic Molecular Weight198.068079564
IUPAC Name(2R,11E)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
Traditional Namedehydrosafynol
CAS Registry NumberNot Available
SMILES
C\C=C\C#CC#CC#CC#C[C@@H](O)CO
InChI Identifier
InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
InChI KeyCZFQZIRMRQWYEB-YWVDXFKGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.82ALOGPS
logP1.86ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.62ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.31 m³·mol⁻¹ChemAxon
Polarizability23.58 ųChemAxon
Number of Rings0ChemAxon
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]+144.66432859911
AllCCS[M+H-H2O]+140.70132859911
AllCCS[M+Na]+149.41632859911
AllCCS[M+NH4]+148.35332859911
AllCCS[M-H]-142.21332859911
AllCCS[M+Na-2H]-142.84732859911
AllCCS[M+HCOO]-143.65132859911
DeepCCS[M+H]+136.40830932474
DeepCCS[M-H]-134.01230932474
DeepCCS[M-2H]-167.85730932474
DeepCCS[M+Na]+142.50430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 10V, Positive-QTOFsplash10-000t-0900000000-0bcee66bb31f704f3a462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 20V, Positive-QTOFsplash10-001s-2900000000-99f24da61d98dc4caa552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 40V, Positive-QTOFsplash10-0udr-9700000000-d2849ebb6c749bbdb93e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 10V, Negative-QTOFsplash10-0002-0900000000-edb969d405521c6663c42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 20V, Negative-QTOFsplash10-002b-1900000000-18350813a0d49d63677e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 40V, Negative-QTOFsplash10-0553-9700000000-9592ab30086db1ce07d92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 10V, Positive-QTOFsplash10-000w-2900000000-7692a42f8b558f2209bb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 20V, Positive-QTOFsplash10-03dr-8900000000-c49cf1e53a3bdf22ed912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 40V, Positive-QTOFsplash10-00di-9600000000-a6cb57cec6e510a6141e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 10V, Negative-QTOFsplash10-0002-0900000000-377f8c8fc571fb509e122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 20V, Negative-QTOFsplash10-000b-2900000000-d1800955f471d658cd542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosafynol 40V, Negative-QTOFsplash10-03ka-8900000000-f3f973b6915c6fa759ef2021-10-21Wishart 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 IDFDB001485
KNApSAcK IDC00001281
Chemspider ID4444587
KEGG Compound IDC08447
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281147
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1814061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available