Np mrd loader

Showing NP-Card for Tritriacontanone (NP0047070)

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Record Information
Version2.0
Created at2022-03-17 20:34:07 UTC
Updated at2022-03-17 20:34:07 UTC
NP-MRD IDNP0047070
Secondary Accession NumbersNone
Natural Product Identification
Common NameTritriacontanone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047070 (Tritriacontanone)


  Mrv0541 02241221332D          

 34 33  0  0  0  0            999 V2000
   17.8480  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9927  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7085  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1374  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9966  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111  -11.1296    0.0000 C   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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
Download

3D MOL for NP0047070 (Tritriacontanone)

Download
3D SDF for NP0047070 (Tritriacontanone)

  Mrv0541 02241221332D          

 34 33  0  0  0  0            999 V2000
   17.8480  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111  -11.1296    0.0000 C   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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3

> <INCHI_KEY>
NJPSQBXYMKTWBI-UHFFFAOYSA-N

> <FORMULA>
C33H66O

> <MOLECULAR_WEIGHT>
478.8765

> <EXACT_MASS>
478.511366734

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.83687967487192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontan-2-one

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
13.699306940333333

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933757

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
154.2507

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047070 (Tritriacontanone)
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PDB for NP0047070 (Tritriacontanone)
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      33.316 -20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650 -20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984 -20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317 -20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651 -20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985 -20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318 -20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652 -20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986 -20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319 -20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653 -20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987 -20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.321 -20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654 -20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988 -20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322 -20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.655 -20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.989 -20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.323 -20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.656 -20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      59.990 -20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.324 -20.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.657 -20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.991 -20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      65.325 -20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      66.658 -20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      67.992 -20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      69.326 -20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      70.659 -20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      71.993 -20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      73.327 -20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      74.660 -20.005   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      74.660 -18.465   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      75.994 -20.775   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

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3D PDB for NP0047070 (Tritriacontanone)
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SMILES for NP0047070 (Tritriacontanone)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O
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INCHI for NP0047070 (Tritriacontanone)
InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H66O
Average Mass478.8765 Da
Monoisotopic Mass478.51137 Da
IUPAC Nametritriacontan-2-one
Traditional Nametritriacontan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3
InChI KeyNJPSQBXYMKTWBI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.77ALOGPS
logP13.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity154.25 m³·mol⁻¹ChemAxon
Polarizability69.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007153  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound547869  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available