Showing metabocard for Pentyl acetate (MMDBc0033492)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:53 UTC
Update Date2022-08-31 22:36:25 UTC
Metabolite IDMMDBc0033492
Metabolite Identification
Common NamePentyl acetate
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12188eb328>


  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12188eb328>

HMDB0039095
     RDKit          3D
Pentyl acetate
 23 22  0  0  0  0  0  0  0  0999 V2000
    1.9759    1.2270    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.2412   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.1805   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.5517    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.3142    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0003    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.3087   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.7360   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5663   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.8193    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.5916    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.1450    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.5108   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.3305   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.7858   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.4667   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.6448    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.0588    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.9907   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.6227    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.9215   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.9497   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    2.4013    0.2622 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
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12188eb328>


  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033492

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
PGMYKACGEOXYJE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496642448587323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.6910160213333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812174629618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f12188eb328>

HMDB0039095
     RDKit          3D
Pentyl acetate
 23 22  0  0  0  0  0  0  0  0999 V2000
    1.9759    1.2270    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.2412   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.1805   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.5517    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.3142    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0003    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.3087   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.7360   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5663   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.8193    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.5916    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.1450    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.5108   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.3305   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.7858   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.4667   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.6448    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.0588    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.9907   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.6227    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.9215   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.9497   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    2.4013    0.2622 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
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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PDB for #<Metabolite:0x00007f12188eb328>

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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f12188eb328>

COMPND    HMDB0039095
HETATM    1  C1  UNL     1       1.976   1.227   0.292  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.621   0.241  -0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.636  -1.180  -0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.713  -1.552   0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.732  -1.314   0.469  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.091  -0.000   0.196  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.392   0.309  -0.076  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.726   1.736  -0.363  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.289  -0.566  -0.089  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.889   0.819   1.316  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.020   1.592   0.192  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.326   2.145   0.220  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.657   0.511  -1.247  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.418   0.330  -1.577  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.341  -1.786  -1.255  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.692  -1.467  -0.157  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.836  -2.645   0.937  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.983  -1.059   1.709  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.119  -1.991  -0.339  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.297  -1.623   1.397  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.788   1.921  -0.061  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.579   1.950  -1.453  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.093   2.401   0.262  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   21   22   23
END
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SMILES for #<Metabolite:0x00007f12188eb328>

CCCCCOC(C)=O
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INCHI for #<Metabolite:0x00007f12188eb328>

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
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SynonymsNot Available
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Namepentyl acetate
Traditional Nameamyl acetate
CAS Registry Number620-02-0
SMILES
CCCCCOC(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI KeyPGMYKACGEOXYJE-UHFFFAOYSA-N