NP-MRD: Showing NP-Card for 2-Dodecanone (NP0001008)

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Record Information

Version

2.0

Created at

2012-09-11 17:40:28 UTC

Updated at

2021-08-19 23:58:39 UTC

NP-MRD ID

NP0001008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Dodecanone

Description

2-Dodecanone, also known as dodecan-2-one or dodecanone-(2) is a 12-carbon long-chain aliphatic molecule that belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2-Dodecanone is also considered to be a long-chain methyl ketone. 2-Dodecanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. It has a low melting point of just 19 oC. 2-Dodecanone has a citrus, floral, or fruity aroma which is contrasted with a fatty taste. 2-Dodecanone has been found in the volatile components of human feces (PMID: 21970810 ) And saliva (PMID: 24421258 ). It has also been linked celiac disease in children (PMID: 21970810 ). Outside of the human body, 2-dodecanone has been found at levels of up to 1.8 Mg/kg in blue cheese, milk and cocoa and up to 2700 mg/kg in hop oil (Humulus lupulus). It has also been detected, but not quantified in, several other oils, such as laurel leaf oil, rue oil (Ruta graveolens) and tomato leaves and trichomes (PMID: 11757742 ). This could make 2-dodecanone a potential biomarker for the consumption of these foods. 2-Dodecanone is a natural insecticide and exhibits strong insecticidal properties to several insect species including Tribolium castaneum (LD50 = 5.21 Ug/adult), Lasioderma serricorne (LD50 = 2.54 Ug/adult) and Liposcelis bostrychophila (LD50 = 23.41 Ug/cm2) in contact assays (PMID: 31240663 ).

Structure

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


  Mrv1652306242117433D          

 37 36  0  0  0  0            999 V2000
   -5.1797    0.5247    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.1021   -0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0776   -0.1092   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7962    0.4239   -1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9577   -0.7345   -1.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6454   -1.6458   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0961   -0.9153    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3982   -0.3550    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963    0.3322    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3907    0.9144    0.7551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3039   -0.1462    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2528   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.3285    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -0.3403   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    1.2792    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.1391    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    1.7738   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.6696    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.6703   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.6984    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.1175   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.0325   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.2863   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3655   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.1318   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.4884   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -1.6077    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.0585    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -1.1241   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.4795   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.1421    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.3765    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.5563    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    1.5650   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.6407   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.8888   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.8297    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
M  END

HMDB0031019
     RDKit          3D
2-Dodecanone
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2709   -1.1598    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.1747    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.0998   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.3065   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.2449    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.1087   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.0489   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.0947    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.0466    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.1366   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.0801    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.3400    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    0.9874    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.6837    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.2454    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.7010    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.9808   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.5091    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.0381   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.2466   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    2.1821   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.5083    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.4505    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2138    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.0404   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    0.2767   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.9874    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.9275   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0530    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.0838    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.8740    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.8950    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -1.0813   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.6835   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -2.2250    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729   -1.4549   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -1.3513    1.3109 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END


  Mrv1652306242117433D          

 37 36  0  0  0  0            999 V2000
   -5.1797    0.5247    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.1021   -0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0776   -0.1092   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7962    0.4239   -1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9577   -0.7345   -1.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6454   -1.6458   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0961   -0.9153    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3982   -0.3550    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963    0.3322    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3907    0.9144    0.7551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3039   -0.1462    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2528   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.3285    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -0.3403   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    1.2792    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.1391    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    1.7738   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.6696    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -0.6703   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.6984    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.1175   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.0325   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.2863   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3655   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.1318   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.4884   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -1.6077    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.0585    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -1.1241   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.4795   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.1421    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.3765    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.5563    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    1.5650   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.6407   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.8888   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.8297    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3

> <INCHI_KEY>
LSKONYYRONEBKA-UHFFFAOYSA-N

> <FORMULA>
C12H24O

> <MOLECULAR_WEIGHT>
184.3184

> <EXACT_MASS>
184.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.774488586200636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecan-2-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.363364975333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.6297

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl decyl ketone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031019
     RDKit          3D
2-Dodecanone
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2709   -1.1598    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.1747    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.0998   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.3065   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.2449    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.1087   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.0489   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.0947    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.0466    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.1366   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.0801    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.3400    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    0.9874    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.6837    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.2454    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.7010    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.9808   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.5091    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.0381   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.2466   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    2.1821   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.5083    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.4505    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2138    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.0404   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    0.2767   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.9874    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.9275   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0530    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.0838    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.8740    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.8950    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -1.0813   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.6835   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -2.2250    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729   -1.4549   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -1.3513    1.3109 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.180   0.525   0.551  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.907   1.102  -0.034  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.078  -0.109  -0.494  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.796   0.424  -1.086  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.958  -0.735  -1.559  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.645  -1.646  -0.422  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.096  -0.915   0.660  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.398  -0.355   0.097  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.096   0.332   1.230  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.391   0.914   0.755  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.304  -0.146   0.272  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.628   0.253  -0.323  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.063  -1.329   0.320  0.00  0.00           O+0
HETATM   14  H   UNK     0      -5.452  -0.340  -0.093  0.00  0.00           H+0
HETATM   15  H   UNK     0      -5.989   1.279   0.620  0.00  0.00           H+0
HETATM   16  H   UNK     0      -4.895   0.139   1.570  0.00  0.00           H+0
HETATM   17  H   UNK     0      -4.102   1.774  -0.897  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.354   1.670   0.758  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.699  -0.670  -1.208  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.924  -0.698   0.412  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.016   1.117  -1.938  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.291   1.032  -0.334  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.501  -1.286  -2.387  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.001  -0.366  -2.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.582  -2.132  -0.015  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.029  -2.488  -0.827  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.349  -1.608   1.512  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.457  -0.059   1.091  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.950  -1.124  -0.429  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.083   0.480  -0.593  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.439   1.142   1.616  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.298  -0.377   2.067  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.882   1.556   1.521  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.138   1.565  -0.136  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.193  -0.641  -0.609  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.384   0.889  -1.202  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.160   0.830   0.467  0.00  0.00           H+0
CONECT    1    2   14   15   16                                             
CONECT    2    1    3   17   18                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5   21   22                                             
CONECT    5    4    6   23   24                                             
CONECT    6    5    7   25   26                                             
CONECT    7    6    8   27   28                                             
CONECT    8    7    9   29   30                                             
CONECT    9    8   10   31   32                                             
CONECT   10    9   11   33   34                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   35   36   37                                             
CONECT   13   11                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0031019
HETATM    1  C1  UNL     1       4.271  -1.160   1.292  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.469  -1.175   0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.594   0.100  -0.768  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.129   1.307  -0.033  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.677   1.245   0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.759   1.109  -0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.693   1.049  -0.406  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.029  -0.095   0.490  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.498  -0.047   0.821  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.409  -0.137  -0.356  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.824  -0.080   0.155  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.602  -1.340   0.298  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.315   0.987   0.444  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.683  -0.684   2.082  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.410  -2.245   1.569  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.269  -0.701   1.129  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.949  -1.981  -0.626  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.452  -1.509   0.195  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.113  -0.038  -1.744  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.685   0.247  -0.984  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.237   2.182  -0.713  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.797   1.508   0.824  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.463   0.450   1.085  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.426   2.214   0.869  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.877   2.040  -1.419  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.040   0.277  -1.468  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.988   1.987   0.063  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.262   0.928  -1.359  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.491   0.053   1.470  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.776  -1.084   0.060  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.790  -0.874   1.526  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.715   0.895   1.379  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.320  -1.081  -0.920  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.243   0.683  -1.084  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.921  -2.225   0.255  1.00  0.00           H  
HETATM   36  H23 UNL     1      -6.373  -1.455  -0.476  1.00  0.00           H  
HETATM   37  H24 UNL     1      -6.051  -1.351   1.311  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   13
CONECT   12   35   36   37
END

HMDB0031019
     RDKit          3D
2-Dodecanone
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2709   -1.1598    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.1747    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.0998   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.3065   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.2449    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.1087   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.0489   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.0947    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.0466    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.1366   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.0801    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.3400    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    0.9874    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -0.6837    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.2454    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.7010    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.9808   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.5091    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.0381   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.2466   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    2.1821   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.5083    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.4505    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.2138    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.0404   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    0.2767   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    1.9874    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.9275   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0530    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.0838    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.8740    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.8950    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -1.0813   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.6835   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -2.2250    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3729   -1.4549   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -1.3513    1.3109 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone	HMDB
2,3-Epoxypropyl methanesulphonate	HMDB
Decyl methyl ketone	HMDB
Dodecan-2-one	HMDB
Dodecanone-(2)	HMDB
Methyl decyl ketone	HMDB
N-Decyl methyl ketone	HMDB

Chemical Formula

C₁₂H₂₄O

Average Mass

184.3184 Da

Monoisotopic Mass

184.18272 Da

IUPAC Name

dodecan-2-one

Traditional Name

methyl decyl ketone

CAS Registry Number

6175-49-1

SMILES

[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3

InChI Key

LSKONYYRONEBKA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	CannabisDB	Not Available
Commiphora rostrata	LOTUS Database	35616633
Eupatorium capillifolium	LOTUS Database	35616633
Evernia prunastri	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Houttuynia cordata	KNApSAcK Database	22123792
Houttuynia emeiensis	KNApSAcK Database	22123792
Humulus lupulus	KNApSAcK Database	22123792
Prunus avium	KNApSAcK Database	22123792
Ruta angustifolia	LOTUS Database	35616633
Ruta graveolens	KNApSAcK Database	22123792
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Zingiber mioga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000163 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	21 °C	Not Available
Boiling Point	245.00 to 246.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	13.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.544 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	57.63 m³·mol⁻¹	ChemAxon
Polarizability	24.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003012

KNApSAcK ID

C00029455

Chemspider ID

21153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1051921

References

General References

Antonious GF: Production and quantification of methyl ketones in wild tomato accessions. J Environ Sci Health B. 2001 Nov;36(6):835-48. doi: 10.1081/PFC-100107416. [PubMed:11757742 ]
Wang Y, Zhang LT, Feng YX, Guo SS, Pang X, Zhang D, Geng ZF, Du SS: Insecticidal and repellent efficacy against stored-product insects of oxygenated monoterpenes and 2-dodecanone of the essential oil from Zanthoxylum planispinum var. dintanensis. Environ Sci Pollut Res Int. 2019 Aug;26(24):24988-24997. doi: 10.1007/s11356-019-05765-z. Epub 2019 Jun 26. [PubMed:31240663 ]
Najem M, Bammou M, Bachiri L, Bouiamrine EH, Ibijbijen J, Nassiri L: Ruta chalepensis L. Essential Oil Has a Biological Potential for a Natural Fight against the Pest of Stored Foodstuffs: Tribolium castaneum Herbst. Evid Based Complement Alternat Med. 2020 Aug 27;2020:5739786. doi: 10.1155/2020/5739786. eCollection 2020. [PubMed:32908563 ]
Taira T, Yanagimoto T, Fouquet T, Sakai K, Sakai H, Imura T: Synthesis of an N-Heterocyclic Carbene-based Au(I) Coordinate Surfactant: Application for Alkyne Hydration Based on Au Nanoparticle Formation. J Oleo Sci. 2020 Aug 6;69(8):871-882. doi: 10.5650/jos.ess20063. Epub 2020 Jul 9. [PubMed:32641614 ]
Peralta-Ruiz Y, Grande Tovar C, Sinning-Mangonez A, Bermont D, Perez Cordero A, Paparella A, Chaves-Lopez C: Colletotrichum gloesporioides inhibition using chitosan-Ruta graveolens L essential oil coatings: Studies in vitro and in situ on Carica papaya fruit. Int J Food Microbiol. 2020 Aug 2;326:108649. doi: 10.1016/j.ijfoodmicro.2020.108649. Epub 2020 May 3. [PubMed:32402917 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing NP-Card for 2-Dodecanone (NP0001008)

MOL for NP0001008 (2-Dodecanone)

3D MOL for NP0001008 (2-Dodecanone)

3D SDF for NP0001008 (2-Dodecanone)

3D-SDF for NP0001008 (2-Dodecanone)

PDB for NP0001008 (2-Dodecanone)

3D PDB for NP0001008 (2-Dodecanone)

SMILES for NP0001008 (2-Dodecanone)

INCHI for NP0001008 (2-Dodecanone)

Structure for NP0001008 (2-Dodecanone)

3D Structure for NP0001008 (2-Dodecanone)