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Showing metabocard for 3-Decen-2-one (HMDB0031410)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:58 UTC
Update Date2023-02-21 17:20:30 UTC
HMDB IDHMDB0031410
Secondary Accession Numbers
  • HMDB31410
Metabolite Identification
Common Name3-Decen-2-one
Description3-Decen-2-one, also known as dec-3-en-2-one or fema 3532, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Based on a literature review very few articles have been published on 3-Decen-2-one.
Structure
Data?1677000030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031410 (3-Decen-2-one)

  Mrv0541 05061311582D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    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  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031410 (3-Decen-2-one)

HMDB0031410
     RDKit          3D
3-Decen-2-one
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.1091   -0.5297   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    0.4726   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.3763   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.6368    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.5877    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.7188    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2548    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.7903    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.5021    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.8113    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.4623    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -1.5152   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.5899   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -0.1992    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    1.5073   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.2244   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.6793   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.0864   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.1353    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.6041    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.3687   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.8780    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4657    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.9250   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -2.3629   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.4848    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.1600    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.8543    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    0.5656    2.1448 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  2  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
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0031410 (3-Decen-2-one)

  Mrv0541 05061311582D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    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  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031410

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8-

> <INCHI_KEY>
JRPDANVNRUIUAB-HJWRWDBZSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86695493630165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-dec-3-en-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.472051135

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851284010280605

> <JCHEM_PKA_STRONGEST_BASIC>
-4.566969153610665

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.521

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-dec-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031410 (3-Decen-2-one)

HMDB0031410
     RDKit          3D
3-Decen-2-one
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.1091   -0.5297   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    0.4726   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.3763   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.6368    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.5877    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.7188    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2548    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.7903    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.5021    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.8113    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.4623    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -1.5152   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.5899   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -0.1992    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    1.5073   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.2244   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.6793   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.0864   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.1353    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.6041    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.3687   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.8780    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.4657    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -0.9250   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -2.3629   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.4848    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.1600    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.8543    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    0.5656    2.1448 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  2  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
  8 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

PDB for HMDB0031410 (3-Decen-2-one)

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       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956  -0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031410 (3-Decen-2-one)

COMPND    HMDB0031410
HETATM    1  C1  UNL     1      -4.109  -0.530  -0.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.446   0.473  -1.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.909   0.376  -1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.465   0.637   0.252  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.088   0.588   0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.591  -0.719   0.070  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.879  -1.255   0.074  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.019  -0.790   0.372  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.308   0.502   0.818  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.773   0.811   1.105  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.573   1.462   1.025  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.633  -1.515  -0.532  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.174  -0.590  -0.648  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.029  -0.199   0.707  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.733   1.507  -1.073  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.675   0.224  -2.297  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.671  -0.679  -1.455  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.534   1.086  -1.895  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.899  -0.135   0.920  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.834   1.604   0.597  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.402   1.369  -0.296  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.178   0.878   1.503  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.073  -1.466   0.697  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.195  -0.925  -1.027  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.920  -2.363  -0.268  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.920  -1.485   0.274  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.356   0.160   0.442  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.983   1.854   0.799  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.999   0.566   2.145  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    8   25
CONECT    8    9   26
CONECT    9   10   11   11
CONECT   10   27   28   29
END
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SMILES for HMDB0031410 (3-Decen-2-one)

CCCCCC\C=C/C(C)=O
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INCHI for HMDB0031410 (3-Decen-2-one)

InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-3-Decen-2-oneHMDB
Dec-3-en-2-oneHMDB
Enanthylidene acetoneHMDB
FEMA 3532HMDB
Heptylidene acetoneHMDB
Oenanthylidene acetoneHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(3Z)-dec-3-en-2-one
Traditional Name(3Z)-dec-3-en-2-one
CAS Registry Number10519-33-2
SMILES
CCCCCC\C=C/C(C)=O
InChI Identifier
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8-
InChI KeyJRPDANVNRUIUAB-HJWRWDBZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point16.00 to 17.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point125.00 to 126.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.198 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB020376
KNApSAcK IDNot Available
Chemspider ID30776900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87891848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057561
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.. .