NP-MRD: Showing NP-Card for (13e)-2-heptyl-12-oxohenicos-13-enoic acid (NP0281191)

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Record Information

Version

2.0

Created at

2022-09-09 07:23:25 UTC

Updated at

2022-09-09 07:23:25 UTC

NP-MRD ID

NP0281191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13e)-2-heptyl-12-oxohenicos-13-enoic acid

Description

Ficulinic acid b, also known as ficulinate b, 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. (13e)-2-heptyl-12-oxohenicos-13-enoic acid is found in Suberites ficus. Based on a literature review very few articles have been published on Ficulinic acid b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309092209232D          

 31 30  0  0  0  0            999 V2000
    6.3276   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4711    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652309092209232D          

 31 30  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0281191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\C(=O)CCCCCCCCCC(CCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+

> <INCHI_KEY>
LMKTZOYZOYTOMH-HIXSDJFHSA-N

> <FORMULA>
C28H52O3

> <MOLECULAR_WEIGHT>
436.721

> <EXACT_MASS>
436.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.70598564835622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E)-2-heptyl-12-oxohenicos-13-enoic acid

> <JCHEM_LOGP>
10.508430135333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.138095018327299

> <JCHEM_PKA_STRONGEST_BASIC>
-4.644581497069951

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
134.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13E)-2-heptyl-12-oxohenicos-13-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      11.812  20.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.145  19.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.145  18.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.479  17.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.479  16.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.813  15.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.813  13.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.146  12.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.817   9.129   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.150   8.359   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      30.483   8.359   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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   29                                                  
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                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
Ficulinate b	Generator

Chemical Formula

C₂₈H₅₂O₃

Average Mass

436.7210 Da

Monoisotopic Mass

436.39165 Da

IUPAC Name

(13E)-2-heptyl-12-oxohenicos-13-enoic acid

Traditional Name

(13E)-2-heptyl-12-oxohenicos-13-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C(=O)CCCCCCCCCC(CCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+

InChI Key

LMKTZOYZOYTOMH-HIXSDJFHSA-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
Suberites ficus	LOTUS Database	35616633

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
Branched fatty acid
Keto fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	10.51	ChemAxon
pKa (Strongest Acidic)	5.14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	134 m³·mol⁻¹	ChemAxon
Polarizability	57.71 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

4942958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13e)-2-heptyl-12-oxohenicos-13-enoic acid (NP0281191)

MOL for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

3D MOL for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

3D SDF for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

3D-SDF for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

PDB for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

3D PDB for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

SMILES for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

INCHI for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

Structure for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)

3D Structure for NP0281191 ((13e)-2-heptyl-12-oxohenicos-13-enoic acid)