NP-MRD: Showing NP-Card for 1-Heptadecene (NP0046363)

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Record Information

Version

2.0

Created at

2022-03-17 19:56:49 UTC

Updated at

2022-03-17 19:56:49 UTC

NP-MRD ID

NP0046363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Heptadecene

Description

1-Heptadecene is found in Allium ampeloprasum, Centaurea scabiosa, Cirsium arvense, Dryopteris spinulosa, Hamamelis virginiana, Morina persica, Nelumbo nucifera, Oscillatoria amoena, Pelargonium endlicherianum, Saussurea involucrata, Tribolium castaneum and Zanthoxylum zanthoxyloides. 1-Heptadecene was first documented in 1968 (PMID: 5685991).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221522D          

 17 16  0  0  0  0            999 V2000
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
M  END
> <DATABASE_ID>
NP0046363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3

> <INCHI_KEY>
ADOBXTDBFNCOBN-UHFFFAOYSA-N

> <FORMULA>
C17H34

> <MOLECULAR_WEIGHT>
238.4519

> <EXACT_MASS>
238.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70273511365847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadec-1-ene

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
7.717405221333333

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptadecene

> <JCHEM_VEBER_RULE>
0

$$$$

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      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    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

Value	Source
Heptadecene	ChEBI

Chemical Formula

C₁₇H₃₄

Average Mass

238.4519 Da

Monoisotopic Mass

238.26605 Da

IUPAC Name

heptadec-1-ene

Traditional Name

1-heptadecene

CAS Registry Number

6765-39-5

SMILES

CCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3

InChI Key

ADOBXTDBFNCOBN-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium ampeloprasum	LOTUS Database	35616633
Arctium lappa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carthamus tinctorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Centaurea scabiosa	LOTUS Database	35616633
Cirsium arvense	LOTUS Database	35616633
Dryopteris spinulosa	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Morina persica	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Oscillatoria amoena	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Tribolium castaneum	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:64502 )
Hydrocarbons (LMFA11000318 )

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	8.57	ALOGPS
logP	7.72	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	80.06 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004105

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-14223

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23217

PDB ID

Not Available

ChEBI ID

64502

Good Scents ID

Not Available

References

General References

Su KL, Bandi PC, Schmid HH: Mammalian hydrocarbon metabolism: oxidation of 1-heptadecene by developing rat brain. FEBS Lett. 1976 Apr 15;64(1):98-101. doi: 10.1016/0014-5793(76)80259-1. [PubMed:1269770 ]
Fockink DH, Mise KM, Zarbin PH: Male-produced sex pheromone of the carrion beetles, Oxelytrum discicolle and its attraction to food sources. J Chem Ecol. 2013 Aug;39(8):1056-65. doi: 10.1007/s10886-013-0329-5. Epub 2013 Aug 6. [PubMed:23918548 ]
Klug MJ, Markovetz AJ: Degradation of hydrocarbons by members of the genus Candida 3. Oxidative intermediates from 1-hexadecene and 1-heptadecene by Candida lipolytica. J Bacteriol. 1968 Oct;96(4):1115-23. doi: 10.1128/jb.96.4.1115-1123.1968. [PubMed:5685991 ]

Showing NP-Card for 1-Heptadecene (NP0046363)

MOL for NP0046363 (1-Heptadecene)

3D MOL for NP0046363 (1-Heptadecene)

3D SDF for NP0046363 (1-Heptadecene)

3D-SDF for NP0046363 (1-Heptadecene)

PDB for NP0046363 (1-Heptadecene)

3D PDB for NP0046363 (1-Heptadecene)

SMILES for NP0046363 (1-Heptadecene)

INCHI for NP0046363 (1-Heptadecene)

Structure for NP0046363 (1-Heptadecene)

3D Structure for NP0046363 (1-Heptadecene)