Hmdb loader

Showing metabocard for 2-Nonyl acetate (HMDB0303363)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:20:18 UTC
Update Date2021-09-24 01:20:19 UTC
HMDB IDHMDB0303363
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nonyl acetate
Description2-nonyl acetate is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol. 2-nonyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-nonyl acetate can be found in cloves, which makes 2-nonyl acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303363 (2-Nonyl acetate)


  Mrv0541 02241220242D          

 13 12  0  0  0  0            999 V2000
   -0.7832    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.6187    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303363 (2-Nonyl acetate)

HMDB0303363
     RDKit          3D
2-Nonyl acetate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9220    0.9568   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.7944   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    1.4059    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.0052    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.2101    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -1.6122    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -2.0698   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.4354   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.1585   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.0735   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    0.7922    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    2.2604    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    0.2938    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0680   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.5808   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    0.7052   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    2.8430   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.8334   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.0883    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.6124    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1408    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.7795    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.0197   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    0.5008    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.9000    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -2.2656    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.0294   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.1986   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.6552    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -3.2325   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -2.0463   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.8545   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.7435    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    2.5863   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    2.5719   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
Download

3D SDF for HMDB0303363 (2-Nonyl acetate)


  Mrv0541 02241220242D          

 13 12  0  0  0  0            999 V2000
   -0.7832    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.6187    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303363

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3

> <INCHI_KEY>
GSUGVJOUDSLEBL-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.336872764463823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonan-2-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.4412970409999994

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001964575881938

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.1092

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303363 (2-Nonyl acetate)

HMDB0303363
     RDKit          3D
2-Nonyl acetate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9220    0.9568   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.7944   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    1.4059    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.0052    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.2101    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -1.6122    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -2.0698   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.4354   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.1585   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.0735   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    0.7922    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    2.2604    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    0.2938    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.0680   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.5808   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    0.7052   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    2.8430   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.8334   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.0883    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.6124    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1408    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.7795    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.0197   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    0.5008    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.9000    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -2.2656    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.0294   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.1986   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.6552    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -3.2325   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -2.0463   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.8545   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.7435    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    2.5863   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    2.5719   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
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PDB for HMDB0303363 (2-Nonyl acetate)

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      -1.462   1.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.309   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.078   3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.309   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.695   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.309  -1.925   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.075  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.309  -1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.462  -3.465   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.309  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.695  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0303363 (2-Nonyl acetate)

COMPND    HMDB0303363
HETATM    1  C1  UNL     1      -3.922   0.957  -0.970  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.842   1.794  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.441   1.406   1.006  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.922   0.005   1.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.682  -0.210   0.258  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.231  -1.612   0.433  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.949  -2.070  -0.322  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.262  -1.435  -0.094  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.245  -2.158  -1.040  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.255  -0.074  -0.337  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.832   0.792   0.587  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.868   2.260   0.404  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.338   0.294   1.608  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.563   0.068  -1.521  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.467   1.581  -1.719  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.653   0.705  -0.181  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.207   2.843  -0.338  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.942   1.833  -1.059  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.606   2.088   1.310  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.265   1.612   1.709  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.589  -0.141   2.177  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.630  -0.780   0.879  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.957   0.020  -0.797  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.080   0.501   0.559  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.127  -1.900   1.516  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.099  -2.266   0.095  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.689  -2.029  -1.425  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.014  -3.199  -0.140  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.706  -1.655   0.919  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.977  -3.232  -0.964  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.279  -2.046  -0.714  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.038  -1.855  -2.078  1.00  0.00           H  
HETATM   33  H20 UNL     1       2.893   2.743   1.399  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.782   2.586  -0.130  1.00  0.00           H  
HETATM   35  H22 UNL     1       1.939   2.572  -0.136  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   10   29
CONECT    9   30   31   32
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   33   34   35
END
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SMILES for HMDB0303363 (2-Nonyl acetate)

CCCCCCCC(C)OC(C)=O
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INCHI for HMDB0303363 (2-Nonyl acetate)

InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Nonan-2-yl acetic acidGenerator
2-Nonyl acetic acidGenerator
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Namenonan-2-yl acetate
Traditional Namenonan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3
InChI KeyGSUGVJOUDSLEBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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
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
logP4.46ALOGPS
logP3.44ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.11 m³·mol⁻¹ChemAxon
Polarizability23.34 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]+150.01232859911
AllCCS[M+H-H2O]+146.27332859911
AllCCS[M+Na]+154.4932859911
AllCCS[M+NH4]+153.48932859911
AllCCS[M-H]-149.95432859911
AllCCS[M+Na-2H]-151.56332859911
AllCCS[M+HCOO]-153.42332859911
DeepCCS[M+H]+153.29830932474
DeepCCS[M-H]-149.53930932474
DeepCCS[M-2H]-187.24630932474
DeepCCS[M+Na]+162.54630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202218.845 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2052.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid472.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid132.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid664.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid744.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)128.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1357.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid468.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1754.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid424.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate561.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA448.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water35.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 10V, Positive-QTOFsplash10-002r-1900000000-9e318ae0d214a91124322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 20V, Positive-QTOFsplash10-004i-4900000000-041e2a723bbb16a73a8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 40V, Positive-QTOFsplash10-054o-9200000000-e497f80c364ca0ec1ea92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 10V, Negative-QTOFsplash10-000l-1900000000-4244a996670943b223262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 20V, Negative-QTOFsplash10-052f-5900000000-500faccebbf485a38ed92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 40V, Negative-QTOFsplash10-0a6u-9400000000-3554aa7c29caad243f1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 10V, Positive-QTOFsplash10-0aei-9200000000-e52740b3b1d7734c015b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-98b77cd700873486d4b72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-13d4d429a4bc6d4ed13d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 10V, Negative-QTOFsplash10-0a4i-9400000000-86ec7a2e1fc35b5ad2452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-9248d1a28f8642428a322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonyl acetate 40V, Negative-QTOFsplash10-0a4l-9200000000-dc5c18d1ed68a18c27182021-10-21Wishart 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 IDFDB012007
KNApSAcK IDNot Available
Chemspider ID77377
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85788
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