Showing metabocard for 4-Hexenyl acetate (MMDBc0033425)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:02 UTC
Update Date2022-08-31 22:36:00 UTC
Metabolite IDMMDBc0033425
Metabolite Identification
Common Name4-Hexenyl acetate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f12411077f0>


  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    0.7244   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -3.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  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  2  3  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12411077f0>

Download
3D SDF for #<Metabolite:0x00007f12411077f0>

  Mrv0541 02241223102D          

 10  9  0  0  0  0            999 V2000
    0.7244   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -3.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  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  2  3  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033425

> <DATABASE_NAME>
MIME

> <SMILES>
CC=CCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3

> <INCHI_KEY>
SXIMDPDAXHQFFD-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.76307271900271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-4-en-1-yl acetate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.7736630296666664

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9938340899307185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.605

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hex-4-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f12411077f0>
Download
PDB for #<Metabolite:0x00007f12411077f0>
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       1.352  -0.763   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.352  -2.323   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.670   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.987  -0.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.022  -2.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.339  -3.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.374  -4.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.691  -5.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.691  -6.934   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1    5                                                       
CONECT    4    1                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for #<Metabolite:0x00007f12411077f0>
Download
SMILES for #<Metabolite:0x00007f12411077f0>
CC=CCCCOC(C)=O
Download
INCHI for #<Metabolite:0x00007f12411077f0>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3
Download
Synonyms
ValueSource
4-Hexenyl acetic acidGenerator
Molecular FormulaC8H14O2
Average Mass142.1956
Monoisotopic Mass142.099379692
IUPAC Namehex-4-en-1-yl acetate
Traditional Namehex-4-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC=CCCCOC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3
InChI KeySXIMDPDAXHQFFD-UHFFFAOYSA-N