NP-MRD: Showing NP-Card for pentadeca-2,8,10-trien-4,6-diynal (NP0172923)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 09:57:49 UTC

Updated at

2022-09-03 09:57:50 UTC

NP-MRD ID

NP0172923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentadeca-2,8,10-trien-4,6-diynal

Description

Pentadeca-2,8,10-trien-4,6-diynal 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. pentadeca-2,8,10-trien-4,6-diynal is found in Bupleurum americanum. Pentadeca-2,8,10-trien-4,6-diynal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171521082D          

 16 15  0  0  0  0            999 V2000
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0172923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=CC=CC#CC#CC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-8,13-15H,2-4H2,1H3

> <INCHI_KEY>
YPZFJPARESIZMU-UHFFFAOYSA-N

> <FORMULA>
C15H16O

> <MOLECULAR_WEIGHT>
212.292

> <EXACT_MASS>
212.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.03222123802761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadeca-2,8,10-trien-4,6-diynal

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.096791366

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823448654218209

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.6065

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadeca-2,8,10-trien-4,6-diynal

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.320  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.010   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆O

Average Mass

212.2920 Da

Monoisotopic Mass

212.12012 Da

IUPAC Name

pentadeca-2,8,10-trien-4,6-diynal

Traditional Name

pentadeca-2,8,10-trien-4,6-diynal

CAS Registry Number

Not Available

SMILES

CCCCC=CC=CC#CC#CC=CC=O

InChI Identifier

InChI=1S/C15H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-8,13-15H,2-4H2,1H3

InChI Key

YPZFJPARESIZMU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bupleurum americanum	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	5.05	ALOGPS
logP	4.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.8	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	8	ChemAxon
Refractivity	73.61 m³·mol⁻¹	ChemAxon
Polarizability	27.03 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentadeca-2,8,10-trien-4,6-diynal (NP0172923)

MOL for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

3D MOL for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

3D SDF for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

3D-SDF for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

PDB for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

3D PDB for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

SMILES for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

INCHI for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

Structure for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)

3D Structure for NP0172923 (pentadeca-2,8,10-trien-4,6-diynal)