NP-MRD: Showing NP-Card for 13-(Dimethylarsinoyl)tridecanoic acid (NP0086205)

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Record Information

Version

2.0

Created at

2022-04-29 06:33:26 UTC

Updated at

2022-04-29 06:33:26 UTC

NP-MRD ID

NP0086205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(Dimethylarsinoyl)tridecanoic acid

Description

13-Dimethylarsinoyl-tridecanoic 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. 13-(Dimethylarsinoyl)tridecanoic acid is found in Gadus morhua . Based on a literature review very few articles have been published on 13-dimethylarsinoyl-tridecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.7887   -0.3521   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    0.4934   -0.0329 As  0  0  0  0  0  5  0  0  0  0  0  0
   -4.5084    1.9517   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    1.1095    1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -0.8579    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.8520    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    0.4570    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.9182    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.2561    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.1140    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -1.5691    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -0.7208   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.2268   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.2519   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -0.6795   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    0.2090   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.5829   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.9561   -0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645    2.5853   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    0.4003   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156   -1.1774   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -0.7811   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.5883   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    2.1699   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    2.8452   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -1.8771    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -0.7310   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.9909    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.7562    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5350    3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    1.2160    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    2.0103    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.1201    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    0.3412    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    0.9055    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.8377    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.1704   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.5705    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.6122    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.7247   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    0.3372    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -1.1440    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -2.2422   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.7550   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.3537   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -1.7388   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   -0.6060   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    0.2100   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -0.2582   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    3.2429   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  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  1  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
  3 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
M  END


  Mrv1652304292208332D          

 19 18  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    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
 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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  2 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[As](C)(=O)CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H31AsO3/c1-16(2,19)14-12-10-8-6-4-3-5-7-9-11-13-15(17)18/h3-14H2,1-2H3,(H,17,18)

> <INCHI_KEY>
ATYBQUGNOSSSRP-UHFFFAOYSA-N

> <FORMULA>
C15H31AsO3

> <MOLECULAR_WEIGHT>
334.332

> <EXACT_MASS>
334.148915

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.100655112679824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(dimethylarsoryl)tridecanoic acid

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.983200000000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655229369

> <JCHEM_PKA_STRONGEST_BASIC>
-6.779055855370399

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
75.70339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(dimethylarsoryl)tridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15 As   UNK     0      28.888   7.438   0.000  0.00  0.00          As+0
HETATM   16  C   UNK     0      30.222   8.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.658   6.105   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.118   8.772   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
13-Dimethylarsinoyl-tridecanoate	Generator

Chemical Formula

C₁₅H₃₁AsO₃

Average Mass

334.3320 Da

Monoisotopic Mass

334.14892 Da

IUPAC Name

13-(dimethylarsoryl)tridecanoic acid

Traditional Name

13-(dimethylarsoryl)tridecanoic acid

CAS Registry Number

Not Available

SMILES

C[As](C)(=O)CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H31AsO3/c1-16(2,19)14-12-10-8-6-4-3-5-7-9-11-13-15(17)18/h3-14H2,1-2H3,(H,17,18)

InChI Key

ATYBQUGNOSSSRP-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
Gadus morhua	-	KNApSAcK

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
Pentaorganoarsane
Trialkylarsane oxide
Oxygen-containing organoarsenic compound
Organic metalloid salt
Monocarboxylic acid or derivatives
Alkylarsine oxide
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organoarsenic compound
Organic metalloid moeity
Carbonyl group
Organic oxygen compound
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	4.81	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-6.8	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	13	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00056362

Chemspider ID

113368124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101857686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 13-(Dimethylarsinoyl)tridecanoic acid (NP0086205)

MOL for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

3D MOL for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

3D SDF for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

3D-SDF for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

PDB for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

3D PDB for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

SMILES for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

INCHI for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

Structure for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)

3D Structure for NP0086205 (13-(Dimethylarsinoyl)tridecanoic acid)