NP-MRD: Showing NP-Card for hentriaconta-4,28-dien-2,30-diynoic acid (NP0321892)

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Record Information

Version

2.0

Created at

2022-09-12 00:20:34 UTC

Updated at

2022-09-12 00:20:35 UTC

NP-MRD ID

NP0321892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hentriaconta-4,28-dien-2,30-diynoic acid

Description

Hentriaconta-4,28-dien-2,30-diynoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. hentriaconta-4,28-dien-2,30-diynoic acid is found in Petrosia ficiformis. Hentriaconta-4,28-dien-2,30-diynoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514512D          

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M  END

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M  END


  Mrv1533004241514512D          

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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0321892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C#CC=CCCCCCCCCCCCCCCCCCCCCCCC=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h1,3-4,27-28H,5-26H2,(H,32,33)

> <INCHI_KEY>
FSXYZPLRAPFVLW-UHFFFAOYSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.739

> <EXACT_MASS>
454.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.36846196728584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriaconta-4,28-dien-2,30-diynoic acid

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
11.490755704333335

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2439200489300375

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
146.20659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriaconta-4,28-dien-2,30-diynoic 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  O   UNK     0      13.764  12.567   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.098  11.797   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.098  10.257   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.432  12.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.108  14.877   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
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   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
Hentriaconta-4,28-dien-2,30-diynoate	Generator

Chemical Formula

C₃₁H₅₀O₂

Average Mass

454.7390 Da

Monoisotopic Mass

454.38108 Da

IUPAC Name

hentriaconta-4,28-dien-2,30-diynoic acid

Traditional Name

hentriaconta-4,28-dien-2,30-diynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C#CC=CCCCCCCCCCCCCCCCCCCCCCCC=CC#C

InChI Identifier

InChI=1S/C31H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h1,3-4,27-28H,5-26H2,(H,32,33)

InChI Key

FSXYZPLRAPFVLW-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
Petrosia ficiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Acetylide
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	9.81	ALOGPS
logP	11.49	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.24	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	25	ChemAxon
Refractivity	146.21 m³·mol⁻¹	ChemAxon
Polarizability	62.37 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

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 hentriaconta-4,28-dien-2,30-diynoic acid (NP0321892)

MOL for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

3D MOL for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

3D SDF for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

3D-SDF for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

PDB for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

3D PDB for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

SMILES for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

INCHI for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

Structure for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)

3D Structure for NP0321892 (hentriaconta-4,28-dien-2,30-diynoic acid)