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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:32 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037184

Secondary Accession Numbers

HMDB37184

Metabolite Identification

Common Name

(±)-1,4-Nonanediol diacetate

Description

(±)-1,4-Nonanediol diacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on (±)-1,4-Nonanediol diacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037184
     RDKit          3D
(±)-1,4-Nonanediol diacetate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2253   -2.3803   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -1.9018   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.4153   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3701    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    0.1760    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.3910    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.4954   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.2679   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.5036    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.2938    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.9768   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -0.6468   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.8758   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.7776    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7385    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    4.1340    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    2.4320    2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.4240   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -2.3871    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.7985   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3577   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.2460   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.0421   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.1586   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3649    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.4712   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.8469    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.8565    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.2901    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.5545    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.5668   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.0014   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.7862   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.2274    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.5389    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.2294    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.4757   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -1.5157   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    4.3319    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    4.2679   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    4.8265    1.5854 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

  Mrv0541 05061309372D          

 17 16  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037184

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CCCOC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3

> <INCHI_KEY>
ZCDPXYMKJQTCSP-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.3273

> <EXACT_MASS>
244.167459256

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.4234000035294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)nonan-4-yl acetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.523697564666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.697143031851031

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
65.11240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)nonan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037184
     RDKit          3D
(±)-1,4-Nonanediol diacetate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2253   -2.3803   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -1.9018   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.4153   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3701    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    0.1760    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.3910    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.4954   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.2679   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.5036    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.2938    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.9768   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -0.6468   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.8758   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.7776    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7385    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    4.1340    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    2.4320    2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.4240   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -2.3871    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.7985   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3577   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.2460   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.0421   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.1586   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3649    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.4712   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.8469    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.8565    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.2901    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.5545    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.5668   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.0014   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.7862   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.2274    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.5389    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.2294    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.4757   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -1.5157   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    4.3319    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    4.2679   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    4.8265    1.5854 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.033  -2.255   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.366  -3.025   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.699  -3.025   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    7   16                                                       
CONECT   11    2   14   16                                                  
CONECT   12    3   15   17                                                  
CONECT   13    8    9   17                                                  
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   10   11                                                       
CONECT   17   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0037184
HETATM    1  C1  UNL     1      -4.225  -2.380  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.014  -1.902  -0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.973  -0.415  -1.065  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.927   0.370   0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.878   0.176   1.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.438   0.391   0.877  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.140  -0.495  -0.135  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.615  -0.268  -0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.462  -0.504   0.805  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.814  -0.294   0.546  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.591  -0.977  -0.374  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.050  -0.647  -0.557  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.046  -1.876  -1.050  1.00  0.00           O  
HETATM   14  O3  UNL     1      -0.344   1.778   0.528  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.273   2.738   1.267  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.272   4.134   0.734  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.809   2.432   2.344  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.427  -3.424  -0.498  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.046  -2.387   0.934  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.139  -1.799  -0.433  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.033  -2.358  -1.917  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.129  -2.246  -0.387  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.328  -0.042  -1.843  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.037  -0.159  -1.535  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.964   0.365   0.696  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.924   1.471  -0.175  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.016  -0.847   1.675  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.131   0.857   2.082  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.141   0.290   1.846  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.118  -1.554   0.296  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.447  -0.567  -1.034  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.900  -1.001  -1.181  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.815   0.786  -0.741  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.154   0.227   1.574  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.236  -1.539   1.147  1.00  0.00           H  
HETATM   36  H19 UNL     1       6.303   0.229   0.049  1.00  0.00           H  
HETATM   37  H20 UNL     1       6.195  -0.476  -1.641  1.00  0.00           H  
HETATM   38  H21 UNL     1       6.687  -1.516  -0.284  1.00  0.00           H  
HETATM   39  H22 UNL     1       1.261   4.332   0.273  1.00  0.00           H  
HETATM   40  H23 UNL     1      -0.534   4.268  -0.010  1.00  0.00           H  
HETATM   41  H24 UNL     1       0.072   4.827   1.585  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   14   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   36   37   38
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   39   40   41
END

HMDB0037184
     RDKit          3D
(±)-1,4-Nonanediol diacetate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.2253   -2.3803   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -1.9018   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.4153   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.3701    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    0.1760    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.3910    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.4954   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -0.2679   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.5036    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.2938    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.9768   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -0.6468   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.8758   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.7776    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    2.7385    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    4.1340    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    2.4320    2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.4240   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -2.3871    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.7985   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -2.3577   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.2460   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.0421   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.1586   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.3649    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.4712   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.8469    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.8565    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.2901    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.5545    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.5668   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.0014   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.7862   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.2274    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.5389    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.2294    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.4757   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -1.5157   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    4.3319    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    4.2679   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    4.8265    1.5854 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(±)-1,4-nonanediol diacetic acid	Generator
1,4-Nonadiol diacetate	HMDB
1,4-Nonanediol diacetate	HMDB
1,4-Nonanediol, diacetate	HMDB
Nonanediol-1,4-acetate	HMDB
1-(Acetyloxy)nonan-4-yl acetic acid	Generator

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Weight

244.3273

Monoisotopic Molecular Weight

244.167459256

IUPAC Name

1-(acetyloxy)nonan-4-yl acetate

Traditional Name

1-(acetyloxy)nonan-4-yl acetate

CAS Registry Number

67715-81-5

SMILES

CCCCCC(CCCOC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3

InChI Key

ZCDPXYMKJQTCSP-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037184)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037184)

Source

Endogenous

Endogenous (HMDB: HMDB0037184)

Animal

Animal (HMDB: HMDB0037184)

Exogenous

Food

Food (HMDB: HMDB0037184)

Exogenous (HMDB: HMDB0037184)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037184)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037184)

Lipid metabolism pathway (HMDB: HMDB0037184)

Cellular process

Cell signaling (HMDB: HMDB0037184)

Biochemical process

Lipid transport (HMDB: HMDB0037184)

Role

Biological role

Energy source (HMDB: HMDB0037184)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037184)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037184)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	272.00 to 274.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	15.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.384 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.45	ALOGPS
logP	2.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	65.11 m³·mol⁻¹	ChemAxon
Polarizability	28.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.616	31661259
DarkChem	[M-H]-	158.446	31661259
DeepCCS	[M+H]+	163.114	30932474
DeepCCS	[M-H]-	159.231	30932474
DeepCCS	[M-2H]-	196.199	30932474
DeepCCS	[M+Na]+	171.973	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.9	32859911
AllCCS	[M-H]-	162.5	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-1,4-Nonanediol diacetate	CCCCCC(CCCOC(C)=O)OC(C)=O	2189.7	Standard polar	33892256
(??)-1,4-Nonanediol diacetate	CCCCCC(CCCOC(C)=O)OC(C)=O	1586.6	Standard non polar	33892256
(??)-1,4-Nonanediol diacetate	CCCCCC(CCCOC(C)=O)OC(C)=O	1621.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,4-Nonanediol diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-01d5cd8d62fb27e4a8ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,4-Nonanediol diacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 10V, Positive-QTOF	splash10-0f72-1590000000-6d069814083c594539ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 20V, Positive-QTOF	splash10-000l-4920000000-c7d1f14ae8bc392df508	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 40V, Positive-QTOF	splash10-0006-9700000000-3948f7faedd0545e123b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 10V, Negative-QTOF	splash10-0006-4290000000-4bda018284c87fc5bd08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 20V, Negative-QTOF	splash10-0a4i-9230000000-db660bdd82ca637aacec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 40V, Negative-QTOF	splash10-0a4i-9200000000-685d16e0303a1b74b991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 10V, Negative-QTOF	splash10-0536-6960000000-6c3cd0bb21a40eda674e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 20V, Negative-QTOF	splash10-0a4i-9210000000-3b6823697134f9a6487b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 40V, Negative-QTOF	splash10-0a4i-9000000000-1b8c5a089bfb8db0c82d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 10V, Positive-QTOF	splash10-000j-1910000000-c4cdad20717d08ccc048	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 20V, Positive-QTOF	splash10-007k-9800000000-478d5f2793d0c13db101	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,4-Nonanediol diacetate 40V, Positive-QTOF	splash10-0006-9100000000-bc08dca448333ee5ed1e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016186

KNApSAcK ID

Not Available

Chemspider ID

21105975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12914607

PDB ID

Not Available

ChEBI ID

173253

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (±)-1,4-Nonanediol diacetate (HMDB0037184)

MOL for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

3D MOL for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

3D SDF for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

3D-SDF for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

PDB for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

3D PDB for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

SMILES for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

INCHI for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

Structure for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

3D Structure for HMDB0037184 ((±)-1,4-Nonanediol diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra