Showing metabocard for Heptyl acetate (MMDBc0033497)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:05 UTC
Update Date2024-09-29 04:58:50 UTC
Metabolite IDMMDBc0033497
Metabolite Identification
Common NameHeptyl acetate
DescriptionHeptyl acetate, also known as heptanyl acetate and acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid. It can be found in alcoholic beverages. Heptyl acetate is present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92385045c0>


  Mrv1652305271900152D          

 11 10  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92385045c0>

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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3D SDF for #<Metabolite:0x00007f92385045c0>


  Mrv1652305271900152D          

 11 10  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033497

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

> <INCHI_KEY>
ZCZSIDMEHXZRLG-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.541707248381016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptyl acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.5801533513333323

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9938121769685715

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.089400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f92385045c0>

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for #<Metabolite:0x00007f92385045c0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f92385045c0>

COMPND    HMDB0031480
HETATM    1  C1  UNL     1       4.038   0.073  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.773  -1.202  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.678   0.338  -0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.288   0.708   0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.310   0.734  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.371  -1.149   0.590  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.705  -1.707   0.924  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.819  -1.258   0.271  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.475  -0.074   0.293  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.690   0.250  -0.522  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.053   0.837   1.043  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.962   0.520   0.801  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.761  -1.006  -0.208  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.076   0.111  -0.618  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.415   0.467  -2.223  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.236   1.871  -1.078  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.035   0.858  -1.682  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.681  -0.766  -1.078  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.968   0.345   1.200  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.282   1.830   0.481  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.735   0.893  -0.057  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.387   0.654   1.741  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.455  -1.673   1.170  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.119  -1.447  -0.479  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.842  -1.721   2.059  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.630  -2.827   0.712  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.966  -0.587  -1.196  1.00  0.00           H  
HETATM   28  H17 UNL     1      -5.534   0.457   0.179  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.511   1.178  -1.092  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
END
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SMILES for #<Metabolite:0x00007f92385045c0>

CCCCCCCOC(C)=O
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INCHI for #<Metabolite:0x00007f92385045c0>

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
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Synonyms
ValueSource
Heptyl acetic acidGenerator
1-Heptyl acetateHMDB
Acetate C-7HMDB
Acetate C7HMDB
Acetic acid N-heptyl esterHMDB
Acetic acid, heptyl esterHMDB
FEMA 2547HMDB
Heptanol acetateHMDB
Heptanyl acetateHMDB
Heptyl ethanoateHMDB
N-Heptyl acetateHMDB
N-Heptyl ethanoateHMDB
Molecular FormulaC9H18O2
Average Mass158.238
Monoisotopic Mass158.13067982
IUPAC Nameheptyl acetate
Traditional Nameheptyl acetate
CAS Registry Number112-06-1
SMILES
CCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChI KeyZCZSIDMEHXZRLG-UHFFFAOYSA-N