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Showing metabocard for Linalol oxide (HMDB0302372)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:17:13 UTC
Update Date2021-09-23 17:17:13 UTC
HMDB IDHMDB0302372
Secondary Accession NumbersNone
Metabolite Identification
Common NameLinalol oxide
Description6,7-epoxylinalool is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302372 (Linalol oxide)


  Mrv0541 02241212572D          

 12 12  0  0  0  0            999 V2000
   -3.3884    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302372 (Linalol oxide)

HMDB0302372
     RDKit          3D
Linalol oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.2172    1.7443    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    0.9792   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4525   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -0.9216    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.2468   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.7532    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.4049   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.7496   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.0753    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.1044   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -0.4372    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.4338   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.3693    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.7763   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.3934   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.9583    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.9870    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.3116    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.3792   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -0.1532    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.8324    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.9037   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    0.6956   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -1.8420    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.5291    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.1024   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.0142    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    2.2840   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4521   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    1.6430   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10  8  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0302372 (Linalol oxide)


  Mrv0541 02241212572D          

 12 12  0  0  0  0            999 V2000
   -3.3884    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302372

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CCC1OC1(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3

> <INCHI_KEY>
SATQWIIUJKWZNO-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.93579278240216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.703762290336797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928374374206684

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302372 (Linalol oxide)

HMDB0302372
     RDKit          3D
Linalol oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.2172    1.7443    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    0.9792   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4525   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -0.9216    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.2468   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.7532    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.4049   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.7496   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.0753    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.1044   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -0.4372    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.4338   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.3693    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.7763   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.3934   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.9583    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -0.9870    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.3116    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.3792   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -0.1532    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.8324    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.9037   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    0.6956   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -1.8420    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.5291    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.1024   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.0142    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    2.2840   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.4521   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    1.6430   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10  8  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0302372 (Linalol oxide)

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      -6.325   2.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.659   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.659   0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.325  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.991   0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.991   2.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.414   3.949   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.555   4.194   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.325  -1.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.991  -2.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.659  -2.530   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.991  -0.990   0.000  0.00  0.00           O+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9   12                                                  
CONECT    5    6                                                            
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0302372 (Linalol oxide)

COMPND    HMDB0302372
HETATM    1  C1  UNL     1      -3.217   1.744   0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.328   0.979  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.136  -0.452  -0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.084  -0.922   1.019  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.356  -1.247  -1.202  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.735  -0.753   0.409  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.292  -0.405  -0.673  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.636  -0.750  -0.087  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.809   0.075   1.141  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.743   0.104  -0.004  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.076  -0.437   0.427  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.812   1.434  -0.712  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.868   1.369   0.974  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.308   2.776  -0.089  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.695   1.393  -1.163  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.784  -1.958   1.290  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.135  -0.987   0.664  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.980  -0.312   1.928  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.347  -1.379  -1.226  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.539  -0.153   1.309  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.703  -1.832   0.666  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.080  -0.904  -1.614  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.194   0.696  -0.835  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.737  -1.842   0.146  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.081  -1.529   0.558  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.895  -0.102  -0.259  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.331   0.014   1.418  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.502   2.284  -0.084  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.178   1.452  -1.635  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.848   1.643  -1.060  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   10
CONECT   10   11   12
CONECT   11   25   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0302372 (Linalol oxide)

CC(O)(CCC1OC1(C)C)C=C
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INCHI for HMDB0302372 (Linalol oxide)

InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
Traditional Name5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
CAS Registry NumberNot Available
SMILES
CC(O)(CCC1OC1(C)C)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3
InChI KeySATQWIIUJKWZNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.95ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.7ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.58132859911
AllCCS[M+H-H2O]+135.49932859911
AllCCS[M+Na]+144.47932859911
AllCCS[M+NH4]+143.38332859911
AllCCS[M-H]-142.32532859911
AllCCS[M+Na-2H]-143.73132859911
AllCCS[M+HCOO]-145.35532859911
DeepCCS[M+H]+139.72430932474
DeepCCS[M-H]-136.31930932474
DeepCCS[M-2H]-173.44130932474
DeepCCS[M+Na]+148.97930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 10V, Positive-QTOFsplash10-0uk9-1900000000-bb87cb29c472d56e098e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 20V, Positive-QTOFsplash10-0nml-9600000000-74eaad0865733f3994a52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 40V, Positive-QTOFsplash10-015i-9100000000-3e7bcc4cd7b989a1c37d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 10V, Negative-QTOFsplash10-014i-1900000000-479be191004b3da588852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 20V, Negative-QTOFsplash10-014i-2900000000-3c0445126619d14f50662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 40V, Negative-QTOFsplash10-0a4i-9300000000-d7ffccde09c8c129c1922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 10V, Positive-QTOFsplash10-0gca-9200000000-c2157aa7fc21b40304cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 20V, Positive-QTOFsplash10-05o0-9000000000-25e0a7a44b2dcc2981b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 40V, Positive-QTOFsplash10-014l-9000000000-b4065c400e89b3ca52952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 20V, Negative-QTOFsplash10-014i-3900000000-6fc1e5d6b5b5f92d50e22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalol oxide 40V, Negative-QTOFsplash10-0udi-9000000000-3e7cd9cd9ad057b0b7682021-10-21Wishart 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 IDFDB004318
KNApSAcK IDNot Available
Chemspider ID461295
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available