NP-MRD: Showing NP-Card for heptadeca-1,8,15-trien-11,13-diyne (NP0286938)

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Record Information

Version

2.0

Created at

2022-09-09 15:45:25 UTC

Updated at

2022-09-09 15:45:25 UTC

NP-MRD ID

NP0286938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heptadeca-1,8,15-trien-11,13-diyne

Description

Heptadeca-1,8,15-trien-11,13-diyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. heptadeca-1,8,15-trien-11,13-diyne is found in Aster bellidiastrum, Dahlia merckii, Erigeron philadelphicus, Leucanthemum maximum and Solidago virgaurea. Heptadeca-1,8,15-trien-11,13-diyne is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.6565    0.8737    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    0.2010    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.9480    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -0.9631   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.8448   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.4379   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.4516   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.6350   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.4597    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.7955    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.7302    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    0.6900    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.6640    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.6617    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    0.6832    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909   -0.2546   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516   -0.2361   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    0.5631    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310    1.7244    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.5513    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -1.2806   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -1.8269    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.8640   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -0.0902   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -1.7134   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.0983   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    1.3147   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.7334    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.4580   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.2859   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.6626   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.3833    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    0.9207    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    1.6489    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    1.5183    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -1.0480   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8306   -1.1777   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.0149    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626    0.5642   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  3  0
 13 12  1  0
 12 11  3  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 17 37  1  0
 17 38  1  0
 17 39  1  0
 16 36  1  0
 15 35  1  0
 10 33  1  0
 10 34  1  0
  9 32  1  0
  8 31  1  0
  7 29  1  0
  7 30  1  0
  6 27  1  0
  6 28  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  3 21  1  0
  3 22  1  0
  2 20  1  0
  1 18  1  0
  1 19  1  0
M  END


  Mrv1533004161501512D          

 17 16  0  0  0  0            999 V2000
   -4.6697    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC#CC#CCC=CCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3

> <INCHI_KEY>
OJWVHJFAQCYGMT-UHFFFAOYSA-N

> <FORMULA>
C17H22

> <MOLECULAR_WEIGHT>
226.363

> <EXACT_MASS>
226.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.39112141988814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadeca-1,8,15-trien-11,13-diyne

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
6.162975237333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.0193

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-1,8,15-trien-11,13-diyne

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.717   8.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.383   8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.383   6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.049   5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.382   4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.288   3.437   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                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂

Average Mass

226.3630 Da

Monoisotopic Mass

226.17215 Da

IUPAC Name

heptadeca-1,8,15-trien-11,13-diyne

Traditional Name

heptadeca-1,8,15-trien-11,13-diyne

CAS Registry Number

Not Available

SMILES

CC=CC#CC#CCC=CCCCCCC=C

InChI Identifier

InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3

InChI Key

OJWVHJFAQCYGMT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aster bellidiastrum	LOTUS Database	35616633
Dahlia merckii	LOTUS Database	35616633
Erigeron philadelphicus	LOTUS Database	35616633
Leucanthemum maximum	LOTUS Database	35616633
Solidago virgaurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Enynes

Direct Parent

Enynes

Alternative Parents

Substituents

Enyne
Unsaturated aliphatic hydrocarbon
Olefin
Acyclic olefin
Acyclic acetylene
Acetylene
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	6.29	ALOGPS
logP	6.16	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.02 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

149752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for heptadeca-1,8,15-trien-11,13-diyne (NP0286938)

MOL for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

3D MOL for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

3D SDF for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

3D-SDF for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

PDB for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

3D PDB for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

SMILES for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

INCHI for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

Structure for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)

3D Structure for NP0286938 (heptadeca-1,8,15-trien-11,13-diyne)