NP-MRD: Showing NP-Card for heptadec-6-enoic acid (NP0215704)

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Record Information

Version

2.0

Created at

2022-09-05 15:24:43 UTC

Updated at

2022-09-05 15:24:43 UTC

NP-MRD ID

NP0215704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heptadec-6-enoic acid

Description

Heptadec-6-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Heptadec-6-enoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.5143   -0.6836    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    0.7469    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    1.5076    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.5903   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.4045   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.4578   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.2998   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.8023    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.2354    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.3676   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.5546   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.2462   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1630   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.5249   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -0.7033   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.3509    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -1.5344    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -2.6725    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.3859    2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -0.9551    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -1.0774    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.3371    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    0.8804    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    1.2839    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    2.6343    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    1.4651    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    2.2620   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    2.2871   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    0.8129   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -0.2120   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.1931   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.1618   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -2.1373   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -1.9436   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.6025    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.7095    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    0.4405    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    1.1878   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.7326   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -1.2607    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.4961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.6949    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.5543    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.0457   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.2572   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    0.2553   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -1.0366   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.5430   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    0.0738    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    0.3786    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554   -0.5780    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END


  Mrv1533004241509432D          

 19 18  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    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
 11 10  1  4  0  0  0
 11 12  2  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  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC=CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h11-12H,2-10,13-16H2,1H3,(H,18,19)

> <INCHI_KEY>
VQEVXOWSSYAKJT-UHFFFAOYSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.441

> <EXACT_MASS>
268.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56671451499267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadec-6-enoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
6.339229786

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadec-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.244   9.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.578  12.265   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.912   9.955   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Heptadec-6-enoate	Generator
6-Heptadecenoate	Generator

Chemical Formula

C₁₇H₃₂O₂

Average Mass

268.4410 Da

Monoisotopic Mass

268.24023 Da

IUPAC Name

heptadec-6-enoic acid

Traditional Name

heptadec-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC=CCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h11-12H,2-10,13-16H2,1H3,(H,18,19)

InChI Key

VQEVXOWSSYAKJT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.28	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	35.57 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

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

54405190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for heptadec-6-enoic acid (NP0215704)

MOL for NP0215704 (heptadec-6-enoic acid)

3D MOL for NP0215704 (heptadec-6-enoic acid)

3D SDF for NP0215704 (heptadec-6-enoic acid)

3D-SDF for NP0215704 (heptadec-6-enoic acid)

PDB for NP0215704 (heptadec-6-enoic acid)

3D PDB for NP0215704 (heptadec-6-enoic acid)

SMILES for NP0215704 (heptadec-6-enoic acid)

INCHI for NP0215704 (heptadec-6-enoic acid)

Structure for NP0215704 (heptadec-6-enoic acid)

3D Structure for NP0215704 (heptadec-6-enoic acid)