Np mrd loader

Showing NP-Card for Dotriacontanal (NP0046231)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 19:54:42 UTC
Updated at2022-03-17 19:54:42 UTC
NP-MRD IDNP0046231
Secondary Accession NumbersNone
Natural Product Identification
Common NameDotriacontanal
DescriptionDotriacontanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Dotriacontanal is found in Triticum turgidum. Dotriacontanal was first documented in 2007 (PMID: 17109149). Dotriacontanal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046231 (Dotriacontanal)


  Mrv0541 02241221472D          

 33 32  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
   40.7111  -11.1296    0.0000 O   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
M  END
Download

3D MOL for NP0046231 (Dotriacontanal)

Download
3D SDF for NP0046231 (Dotriacontanal)

  Mrv0541 02241221472D          

 33 32  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
   40.7111  -11.1296    0.0000 O   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
M  END
> <DATABASE_ID>
NP0046231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3

> <INCHI_KEY>
NNZVKPZICXRDJI-UHFFFAOYSA-N

> <FORMULA>
C32H64O

> <MOLECULAR_WEIGHT>
464.85

> <EXACT_MASS>
464.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73900037055844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontanal

> <ALOGPS_LOGP>
10.95

> <JCHEM_LOGP>
13.211065165333334

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
149.7742

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontanal

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046231 (Dotriacontanal)
Download
PDB for NP0046231 (Dotriacontanal)
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      75.994 -20.775   0.000  0.00  0.00           O+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                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Download
3D PDB for NP0046231 (Dotriacontanal)
Download
SMILES for NP0046231 (Dotriacontanal)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
Download
INCHI for NP0046231 (Dotriacontanal)
InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC32H64O
Average Mass464.8500 Da
Monoisotopic Mass464.49572 Da
IUPAC Namedotriacontanal
Traditional Namedotriacontanal
CAS Registry Number57878-00-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3
InChI KeyNNZVKPZICXRDJI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium schoenoprasumFooDB
Triticum turgidumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty aldehydes  
Direct ParentFatty aldehydes  
Alternative Parents
Substituents
  • Fatty aldehyde
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP10.95ALOGPS
logP13.21ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.77 m³·mol⁻¹ChemAxon
Polarizability67.74 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 IDFDB003741  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-7881  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound185893  
PDB IDNot Available
ChEBI ID84950  
Good Scents IDNot Available
References
General References
  1. Riedel M, Eichner A, Meimberg H, Jetter R: Chemical composition of epicuticular wax crystals on the slippery zone in pitchers of five Nepenthes species and hybrids. Planta. 2007 May;225(6):1517-34. doi: 10.1007/s00425-006-0437-3. Epub 2006 Nov 16. [PubMed:17109149  ]