NP-MRD: Showing NP-Card for 11,13-Triacontanedione (NP0335602)

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Record Information

Version

2.0

Created at

2024-09-11 02:22:08 UTC

Updated at

2024-09-11 02:22:08 UTC

NP-MRD ID

NP0335602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,13-Triacontanedione

Description

11,13-Triacontanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 11,13-Triacontanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 11,13-Triacontanedione has been detected, but not quantified in, fats and oils. This could make 11,13-triacontanedione a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308322D          

 32 31  0  0  0  0            999 V2000
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
M  END


  Mrv0541 05061308322D          

 32 31  0  0  0  0            999 V2000
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31)26-24-22-20-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
DNAGKLQHEJMYRQ-UHFFFAOYSA-N

> <FORMULA>
C30H58O2

> <MOLECULAR_WEIGHT>
450.7803

> <EXACT_MASS>
450.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.107259015807855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontane-11,13-dione

> <ALOGPS_LOGP>
9.85

> <JCHEM_LOGP>
11.954284765999999

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
141.1668

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontane-11,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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     -19.607 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.069  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.736 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.402  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.068 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.735  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.401 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.067  -9.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.269  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.734 -10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.936 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.400  -9.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.066 -10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.065  -9.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.733  -8.359   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.065  -8.359   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   20                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   12   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   29                                                       
CONECT   27   25   30                                                       
CONECT   28   29   30                                                       
CONECT   29   26   28   31                                                  
CONECT   30   27   28   32                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₈O₂

Average Mass

450.7803 Da

Monoisotopic Mass

450.44368 Da

IUPAC Name

triacontane-11,13-dione

Traditional Name

triacontane-11,13-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC

InChI Identifier

InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31)26-24-22-20-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

DNAGKLQHEJMYRQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.85	ALOGPS
logP	11.95	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	141.17 m³·mol⁻¹	ChemAxon
Polarizability	62.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035533

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014225

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88120429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11,13-Triacontanedione (NP0335602)

MOL for NP0335602 (11,13-Triacontanedione)

3D MOL for NP0335602 (11,13-Triacontanedione)

3D SDF for NP0335602 (11,13-Triacontanedione)

3D-SDF for NP0335602 (11,13-Triacontanedione)

PDB for NP0335602 (11,13-Triacontanedione)

3D PDB for NP0335602 (11,13-Triacontanedione)

SMILES for NP0335602 (11,13-Triacontanedione)

INCHI for NP0335602 (11,13-Triacontanedione)

Structure for NP0335602 (11,13-Triacontanedione)

3D Structure for NP0335602 (11,13-Triacontanedione)