NP-MRD: Showing NP-Card for Heptacosanoic acid (NP0084092)

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Record Information

Version

2.0

Created at

2022-04-29 04:56:03 UTC

Updated at

2024-09-03 04:16:42 UTC

NP-MRD ID

NP0084092

Natural Product DOI

https://doi.org/10.57994/0766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heptacosanoic acid

Description

Heptacosanoic acid, also known as C27:0 Or carboceric 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. Heptacosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Heptacosanoic acid is a potentially toxic compound. Heptacosanoic acid is found in Artemisia igniaria, Malvaviscus arboreus, Neolitsea sericea, Nicotiana tabacum, Hansenia forbesii, Rhizophora apiculata, Terminalia chebula, Toddalia asiatica, Traversia baccharoides and Triticum aestivum . Heptacosanoic acid was first documented in 1983 (PMID: 6874949). A C27, very long straight-chain, saturated fatty acid (PMID: 24746767).

Structure

MOL 3D MOL SDF PDB SMILES InChI

      
  Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2028   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6318   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7752   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.6555    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

      
  Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0084092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/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/h2-26H2,1H3,(H,28,29)

> <INCHI_KEY>
VXZBFBRLRNDJCS-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.005295074211155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosanoic acid

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
11.146838092666666

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.69459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0      30.773  -9.460   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.107  -7.150   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.445  -9.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.779  -8.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.111  -8.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.112  -9.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.777  -9.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.446  -8.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.444  -8.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.780  -9.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.110  -9.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.113  -8.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.776  -8.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.447  -9.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.443  -9.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.781  -8.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.109  -8.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.115  -9.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.775  -9.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.448  -8.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.442  -8.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      62.782  -9.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.108  -9.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      64.116  -8.690   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.774  -8.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.449  -9.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.440  -9.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.783  -8.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.107  -8.690   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26                                                            
CONECT   29    1    2   27                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
C27:0	ChEBI
Carboceric acid	ChEBI
Carbocerate	Generator
Heptacosanoate	Generator

Chemical Formula

C₂₇H₅₄O₂

Average Mass

410.7165 Da

Monoisotopic Mass

410.41238 Da

IUPAC Name

heptacosanoic acid

Traditional Name

heptacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C27H54O2/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/h2-26H2,1H3,(H,28,29)

InChI Key

VXZBFBRLRNDJCS-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Artemisia igniaria	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Malvaviscus arboreus	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Neolitsea sericea	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Notopterygium franchetii	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Rhizophora apiculata	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Terminalia chebula	LOTUS Database	35616633
Toddalia asiatica	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK

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
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

very long-chain fatty acid (CHEBI:78710 )
straight-chain saturated fatty acid (CHEBI:78710 )
Straight chain fatty acids (LMFA01010027 )

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	9.98	ALOGPS
logP	11.15	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	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	127.69 m³·mol⁻¹	ChemAxon
Polarizability	58.01 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

HMDB0002063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022826

KNApSAcK ID

Not Available

Chemspider ID

21994

KEGG Compound ID

Not Available

BioCyc ID

CPD-7829

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6466

PubChem Compound

23524

PDB ID

Not Available

ChEBI ID

78710

Good Scents ID

Not Available

References

General References

Knazek RA, Rizzo WB, Schulman JD, Dave JR: Membrane microviscosity is increased in the erythrocytes of patients with adrenoleukodystrophy and adrenomyeloneuropathy. J Clin Invest. 1983 Jul;72(1):245-8. doi: 10.1172/jci110963. [PubMed:6874949 ]
Patel A, Pravez M, Deeba F, Pruthi V, Singh RP, Pruthi PA: Boosting accumulation of neutral lipids in Rhodosporidium kratochvilovae HIMPA1 grown on hemp (Cannabis sativa Linn) seed aqueous extract as feedstock for biodiesel production. Bioresour Technol. 2014 Aug;165:214-22. doi: 10.1016/j.biortech.2014.03.142. Epub 2014 Apr 4. [PubMed:24746767 ]

Showing NP-Card for Heptacosanoic acid (NP0084092)

MOL for NP0084092 (Heptacosanoic acid)

3D MOL for NP0084092 (Heptacosanoic acid)

3D SDF for NP0084092 (Heptacosanoic acid)

3D-SDF for NP0084092 (Heptacosanoic acid)

PDB for NP0084092 (Heptacosanoic acid)

3D PDB for NP0084092 (Heptacosanoic acid)

SMILES for NP0084092 (Heptacosanoic acid)

INCHI for NP0084092 (Heptacosanoic acid)

Structure for NP0084092 (Heptacosanoic acid)

3D Structure for NP0084092 (Heptacosanoic acid)