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Showing metabocard for (3R)-1-Octen-3-yl acetate (HMDB0302165)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:11:32 UTC
Update Date2021-09-23 15:11:32 UTC
HMDB IDHMDB0302165
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3R)-1-Octen-3-yl acetate
Description(R)-3-Acetoxy-1-octene belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (R)-3-Acetoxy-1-octene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302165 ((3R)-1-Octen-3-yl acetate)


  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

HMDB0302165
     RDKit          3D
(3R)-1-Octen-3-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6424   -3.0511    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -1.9610    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.9936   -0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0916   -1.2058    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2381   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.4415    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.5240   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.9405   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.2624    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.0672   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    2.4117   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.5559   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -3.7063    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3120   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.6686    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.2656   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -2.2204    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.1603    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -0.4662   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.8080   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.3347    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.4788    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.3162   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    0.4507    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.9448    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    2.6361    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    2.3358   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    2.7126   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.4235    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    3.1143   -0.5055 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0302165 ((3R)-1-Octen-3-yl acetate)


  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302165

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@@H](OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3/t10-/m0/s1

> <INCHI_KEY>
DOJDQRFOTHOBEK-JTQLQIEISA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.141829259700323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-oct-1-en-3-yl acetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.926601579666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013231226550918

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.321299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-oct-1-en-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

HMDB0302165
     RDKit          3D
(3R)-1-Octen-3-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.6424   -3.0511    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -1.9610    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.9936   -0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0916   -1.2058    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2381   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.4415    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.5240   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.9405   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.2624    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.0672   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    2.4117   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.5559   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -3.7063    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3120   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.6686    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.2656   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -2.2204    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.1603    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -0.4662   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.8080   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.3347    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -1.4788    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.3162   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    0.4507    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.9448    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    2.6361    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    2.3358   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    2.7126   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.4235    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    3.1143   -0.5055 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  O   UNK     0       5.596  -4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264  -4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  -2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    5    7    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

COMPND    HMDB0302165
HETATM    1  C1  UNL     1       2.642  -3.051   0.043  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.198  -1.961   0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.278  -0.994  -0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.092  -1.206   0.468  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.071  -0.238  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.470  -0.441   0.361  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.397   0.524  -0.318  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.932   1.940  -0.052  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.822   0.262   0.111  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.325   1.067  -0.892  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.903   2.412  -0.639  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.249   0.556  -2.040  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.300  -3.706   0.583  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.357  -3.312  -0.960  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.475  -1.669   1.620  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.301  -1.266  -1.167  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.431  -2.220   0.169  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.150  -1.160   1.555  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.138  -0.466  -1.281  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.806   0.808  -0.021  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.458  -0.335   1.454  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.832  -1.479   0.117  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.420   0.316  -1.394  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.424   0.451   0.122  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.269   1.945   0.833  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.783   2.636   0.111  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.319   2.336  -0.905  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.617   2.713  -1.417  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.467   2.423   0.332  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.058   3.114  -0.506  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    9   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25   26   27
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   28   29   30
END
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SMILES for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

CCCCC[C@@H](OC(C)=O)C=C
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INCHI for HMDB0302165 ((3R)-1-Octen-3-yl acetate)

InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3/t10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3R)-1-Octen-3-yl acetic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(3R)-oct-1-en-3-yl acetate
Traditional Name(3R)-oct-1-en-3-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H](OC(C)=O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3/t10-/m0/s1
InChI KeyDOJDQRFOTHOBEK-JTQLQIEISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP3.45ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.32 m³·mol⁻¹ChemAxon
Polarizability20.14 ųChemAxon
Number of Rings0ChemAxon
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]+144.75632859911
AllCCS[M+H-H2O]+140.8332859911
AllCCS[M+Na]+149.46432859911
AllCCS[M+NH4]+148.41132859911
AllCCS[M-H]-143.25632859911
AllCCS[M+Na-2H]-145.02632859911
AllCCS[M+HCOO]-147.04732859911
DeepCCS[M+H]+143.52330932474
DeepCCS[M-H]-139.69630932474
DeepCCS[M-2H]-177.01430932474
DeepCCS[M+Na]+152.55330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 10V, Positive-QTOFsplash10-00di-1900000000-d0d3725e8d84606324d02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 20V, Positive-QTOFsplash10-03fr-5900000000-71d463fb5d9633045c612016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 40V, Positive-QTOFsplash10-052f-9100000000-c4b94eb4086b3beac32d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 10V, Negative-QTOFsplash10-016r-1900000000-ab327def8d995019c6bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 20V, Negative-QTOFsplash10-05r0-5900000000-358ccdbd478180778b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 40V, Negative-QTOFsplash10-0a4i-9300000000-5fa789a6edd1e1c5fb5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 10V, Positive-QTOFsplash10-00lr-9100000000-2f92f93a7d93050236442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 20V, Positive-QTOFsplash10-067i-9000000000-d92ee7ceb33644e6826f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 40V, Positive-QTOFsplash10-066r-9000000000-1ec31eac0adc33652f942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 10V, Negative-QTOFsplash10-004i-2900000000-2b6d806331a3c7a8e9422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-b0922ba64b6c0d3544a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3R)-1-Octen-3-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-10-21Wishart 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 IDFDB003351
KNApSAcK IDNot Available
Chemspider ID9194480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11019298
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