Hmdb loader

Showing metabocard for (x)-1-Nonen-3-yl acetate (HMDB0037106)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:21:02 UTC
Update Date2023-02-21 17:25:34 UTC
HMDB IDHMDB0037106
Secondary Accession Numbers
  • HMDB37106
Metabolite Identification
Common Name(x)-1-Nonen-3-yl acetate
Description(x)-1-Nonen-3-yl acetate 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) (x)-1-Nonen-3-yl acetate has been detected, but not quantified in, green vegetables. This could make (X)-1-nonen-3-yl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (x)-1-Nonen-3-yl acetate.
Structure
Data?1677000334
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037106 ((x)-1-Nonen-3-yl acetate)


  Mrv0541 05061309342D          

 13 12  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

HMDB0037106
     RDKit          3D
(x)-1-Nonen-3-yl acetate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9077   -2.2939    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.7481   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -0.4392   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.7326   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.5123   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.2819    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.6802   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.8345   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.4896   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.3764    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    1.6108   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    2.4791    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.9207   -1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -3.2607    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.8350    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -2.2691   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    0.0086   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.4700   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.2104    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    1.0891   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.1814    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -0.1673    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.2176    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.2969   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -1.6685   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.3050    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -1.5475   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    1.2622   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.9008    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.4111   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.8093    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.8837    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    3.3244    0.9097 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
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0037106 ((x)-1-Nonen-3-yl acetate)


  Mrv0541 05061309342D          

 13 12  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037106

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3

> <INCHI_KEY>
PUWRLDPHAKKTKR-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.304914373844568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
non-1-en-3-yl acetate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.3711702446666663

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013231226558941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.92230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
non-1-en-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

HMDB0037106
     RDKit          3D
(x)-1-Nonen-3-yl acetate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9077   -2.2939    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.7481   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -0.4392   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.7326   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.5123   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.2819    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.6802   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.8345   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.4896   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.3764    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    1.6108   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    2.4791    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.9207   -1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -3.2607    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.8350    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -2.2691   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    0.0086   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.4700   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.2104    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    1.0891   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.1814    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -0.1673    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.2176    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.2969   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -1.6685   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.3050    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -1.5475   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    1.2622   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.9008    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.4111   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.8093    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.8837    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    3.3244    0.9097 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
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828  -4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.162  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    3   12   13                                                  
CONECT   11    5    9   13                                                  
CONECT   12   10                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

COMPND    HMDB0037106
HETATM    1  C1  UNL     1      -2.908  -2.294   0.285  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.598  -1.748  -0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.897  -0.439  -0.876  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.480  -0.733  -0.347  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.340   0.512  -0.292  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.725   0.282   0.229  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.458  -0.680  -0.643  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.860  -0.834  -0.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.556   0.490  -0.010  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.585   0.376   0.055  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.133   1.611  -0.328  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.860   2.479   0.638  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.965   1.921  -1.535  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.427  -3.261   0.361  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.676  -1.835   1.243  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.863  -2.269  -1.783  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.854   0.009  -1.890  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.018  -1.470  -1.012  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.616  -1.210   0.633  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.326   1.089  -1.238  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.163   1.181   0.470  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.671  -0.167   1.253  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.306   1.218   0.347  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.515  -0.297  -1.661  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.951  -1.669  -0.587  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.751  -1.305   0.957  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.389  -1.547  -0.692  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.090   1.262  -0.640  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.580   0.901   1.041  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.622   0.411  -0.374  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.841   2.809   0.228  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.079   1.884   1.543  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.217   3.324   0.910  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   10   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   28   29   30
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   31   32   33
END
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SMILES for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

CCCCCCC(OC(C)=O)C=C
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INCHI for HMDB0037106 ((x)-1-Nonen-3-yl acetate)

InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(X)-1-Nonen-3-yl acetic acidGenerator
1-Hexylallyl acetateHMDB
1-Nonen-3-ol, 3-acetateHMDB
1-Nonen-3-ol, acetateHMDB
1-Nonen-3-yl acetateHMDB
3-Acetoxy-1-noneneHMDB
Hexyl vinyl carbinyl acetateHMDB
Non-1-en-3-yl acetic acidGenerator
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Namenon-1-en-3-yl acetate
Traditional Namenon-1-en-3-yl acetate
CAS Registry Number31795-37-6
SMILES
CCCCCCC(OC(C)=O)C=C
InChI Identifier
InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
InChI KeyPUWRLDPHAKKTKR-UHFFFAOYSA-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
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point228.00 to 229.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility16.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.991 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.9ALOGPS
logP3.37ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.92 m³·mol⁻¹ChemAxon
Polarizability22.3 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
DarkChem[M+H]+146.01531661259
DarkChem[M-H]-142.33831661259
DeepCCS[M+H]+147.77730932474
DeepCCS[M-H]-143.75330932474
DeepCCS[M-2H]-181.60230932474
DeepCCS[M+Na]+157.23730932474
AllCCS[M+H]+149.432859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-149.632859911
AllCCS[M+HCOO]-151.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.72 minutes32390414
Predicted by Siyang on May 30, 202217.2254 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.65 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2378.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid521.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid203.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid333.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid377.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid716.5 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 Acid697.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)87.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1606.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid494.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1594.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid499.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate561.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA489.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(x)-1-Nonen-3-yl acetateCCCCCCC(OC(C)=O)C=C1537.9Standard polar33892256
(x)-1-Nonen-3-yl acetateCCCCCCC(OC(C)=O)C=C1227.5Standard non polar33892256
(x)-1-Nonen-3-yl acetateCCCCCCC(OC(C)=O)C=C1210.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (x)-1-Nonen-3-yl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00tg-9200000000-5182f90b62d23ad980f22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (x)-1-Nonen-3-yl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 10V, Positive-QTOFsplash10-000i-1900000000-5615b7146f94e6e5d6862015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 20V, Positive-QTOFsplash10-004l-6900000000-187b6b8b935717ce192d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 40V, Positive-QTOFsplash10-0006-9100000000-e2a23d55e2dad26696a92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 10V, Negative-QTOFsplash10-001l-1900000000-72f6f9d5e581d2fb0f002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 20V, Negative-QTOFsplash10-000x-4900000000-750c83ccc4b4161812bc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 40V, Negative-QTOFsplash10-052f-9500000000-2c1b233192c01bee28eb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 10V, Positive-QTOFsplash10-00lr-9300000000-37b972f15534ebfe08722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 20V, Positive-QTOFsplash10-067l-9000000000-ebb7b686dc141df1797d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 40V, Positive-QTOFsplash10-00lr-9000000000-b7466a9168651096983f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 10V, Negative-QTOFsplash10-0a59-9500000000-fc81ca19e083231b869a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-07f6f206abca244e527c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (x)-1-Nonen-3-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016098
KNApSAcK IDNot Available
Chemspider ID148120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169364
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1377681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .