NP-MRD: Showing NP-Card for Tetratriacontanoic acid (NP0084428)

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Record Information

Version

2.0

Created at

2022-04-29 05:09:18 UTC

Updated at

2022-04-29 05:09:18 UTC

NP-MRD ID

NP0084428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetratriacontanoic acid

Description

Tetratriacontanoic acid, also known as geddic acid or C34:0, 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. Tetratriacontanoic acid is found in Spilanthes paniculata, Ailanthus triphysa, Carapa guianensis, Convolvulus microphyllus, Duboisia myoporoides, Gouania microcarpa, Piper attenuatum, Rhizophora apiculata, Solanum torvum and Triticum aestivum . Tetratriacontanoic acid was first documented in 1991 (PMID: 1957659). Tetratriacontanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 20376223) (PMID: 22588570).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007452D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309272007452D          

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10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.8374 9998.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.5524 9998.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)

> <INCHI_KEY>
UTGPYHWDXYRYGT-UHFFFAOYSA-N

> <FORMULA>
C34H68O2

> <MOLECULAR_WEIGHT>
508.916

> <EXACT_MASS>
508.52193143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06216846005367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontanoic acid

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
14.25881874766667

> <ALOGPS_LOGS>
-7.64

> <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>
159.90160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetratriacontanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8718663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.2068663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5408663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8758663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2098663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5458663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8778663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2138663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5458663.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8818663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2178663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5498663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8858663.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2258663.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5578663.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8928663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2248663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8681.5608663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8682.8968663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8684.2288663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8685.5648663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.5378663.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.2038663.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8654.8688663.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.5348663.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.1958663.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8650.8618663.064   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8649.5278663.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8648.1928663.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8646.8588663.832   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8645.5238663.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8644.1898663.832   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8642.8548663.064   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8644.1898665.373   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8686.8978663.836   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8688.2318663.068   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   35                                                       
CONECT   22    1   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Value	Source
C34:0	ChEBI
Geddic acid	ChEBI
Gheddic acid	ChEBI
Geddate	Generator
Gheddate	Generator
Tetratriacontanoate	Generator
Tetratriacontanoic acid	PhytoBank
n-Tetratriacontanoic acid	PhytoBank
FA(34:0)	PhytoBank

Chemical Formula

C₃₄H₆₈O₂

Average Mass

508.9160 Da

Monoisotopic Mass

508.52193 Da

IUPAC Name

tetratriacontanoic acid

Traditional Name

tetratriacontanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)

InChI Key

UTGPYHWDXYRYGT-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, 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
Acmella paniculata	LOTUS Database	35616633
Ailanthus triphysus	LOTUS Database	35616633
Carapa guianensis	LOTUS Database	35616633
Convolvulus microphyllus	LOTUS Database	35616633
Duboisia myoporoides	LOTUS Database	35616633
Gouania microcarpa	LOTUS Database	35616633
Piper attenuatum	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Solanum torvum	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:76216 )
straight-chain saturated fatty acid (CHEBI:76216 )
Straight chain fatty acids (LMFA01010034 )

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	10.62	ALOGPS
logP	14.26	ChemAxon
logS	-7.6	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	32	ChemAxon
Refractivity	159.9 m³·mol⁻¹	ChemAxon
Polarizability	73.06 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

CPD-8461

BiGG ID

Not Available

Wikipedia Link

Geddic_acid

METLIN ID

Not Available

PubChem Compound

94485

PDB ID

Not Available

ChEBI ID

76216

Good Scents ID

Not Available

References

General References

Lu XZ, Luo HW, Ji J, Cai H: [The structure of trijuganone C from Salvia trijuga]. Yao Xue Xue Bao. 1991;26(3):193-6. [PubMed:1957659 ]
Rani G, Yadav L, Kalidhar SB: Chemical Examination of Citrus sinensis Flavedo Variety Pineapple. Indian J Pharm Sci. 2009 Nov;71(6):677-9. doi: 10.4103/0250-474X.59552. [PubMed:20376223 ]
Blenn B, Bandoly M, Kuffner A, Otte T, Geiselhardt S, Fatouros NE, Hilker M: Insect egg deposition induces indirect defense and epicuticular wax changes in Arabidopsis thaliana. J Chem Ecol. 2012 Jul;38(7):882-92. doi: 10.1007/s10886-012-0132-8. Epub 2012 May 16. [PubMed:22588570 ]

Showing NP-Card for Tetratriacontanoic acid (NP0084428)

MOL for NP0084428 (Tetratriacontanoic acid)

3D MOL for NP0084428 (Tetratriacontanoic acid)

3D SDF for NP0084428 (Tetratriacontanoic acid)

3D-SDF for NP0084428 (Tetratriacontanoic acid)

PDB for NP0084428 (Tetratriacontanoic acid)

3D PDB for NP0084428 (Tetratriacontanoic acid)

SMILES for NP0084428 (Tetratriacontanoic acid)

INCHI for NP0084428 (Tetratriacontanoic acid)

Structure for NP0084428 (Tetratriacontanoic acid)

3D Structure for NP0084428 (Tetratriacontanoic acid)