NP-MRD: Showing NP-Card for 15-(Dimethylarsinoyl)pentadecanoic acid (NP0086206)

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Record Information

Version

2.0

Created at

2022-04-29 06:33:28 UTC

Updated at

2022-04-29 06:33:28 UTC

NP-MRD ID

NP0086206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(Dimethylarsinoyl)pentadecanoic acid

Description

15-Dimethylarsinoyl pentadecanoic 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. 15-(Dimethylarsinoyl)pentadecanoic acid is found in Gadus morhua . 15-Dimethylarsinoyl pentadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.7512   -1.1789    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -1.2859   -0.9119 As  0  0  0  0  0  5  0  0  0  0  0  0
   -5.7031    0.5030   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745   -2.0852   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -2.2617   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.8563    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.3753    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.1018    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    1.3660    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.8478    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.0962    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.6939   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    1.0583   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    1.1807    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.5109    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    1.1384   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836    0.4808   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   -0.9781   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -1.6195   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -0.9336   -1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -2.9470   -1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911   -0.3565    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -2.1512    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917   -1.0279    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.6069   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    0.7000   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    1.2667   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -1.9828   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -3.3338   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -2.1547    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.3920    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    0.2467    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -0.1149   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.3898    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.7537    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    1.5496    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.9222    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.9099    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    1.7136   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.0980    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    0.0117    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    2.7767   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    1.5360   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.0144   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    1.6366   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    2.2179    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.6996    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.5676    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.5540    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.9885   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    2.2345   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    0.9938   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    0.5762   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -1.4998   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -1.1639   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -3.6451   -1.3075 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 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 21 56  1  0
M  END


  Mrv1533004191523182D          

 21 20  0  0  0  0            999 V2000
    4.5671    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  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  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086206

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H35AsO3/c1-18(2,21)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)20/h3-16H2,1-2H3,(H,19,20)

> <INCHI_KEY>
RJOXDLOOIZACDO-UHFFFAOYSA-N

> <FORMULA>
C17H35AsO3

> <MOLECULAR_WEIGHT>
362.386

> <EXACT_MASS>
362.180215

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37850976441599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-(dimethylarsoryl)pentadecanoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.7757999999999985

> <ALOGPS_LOGS>
-6.01

> <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>
54.370000000000005

> <JCHEM_REFRACTIVITY>
84.90539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(dimethylarsoryl)pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.525   9.542   0.000  0.00  0.00           C+0
HETATM    2 As   UNK     0       9.859   8.772   0.000  0.00  0.00          As+0
HETATM    3  O   UNK     0       9.089   7.438   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.629  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    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   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
15-Dimethylarsinoyl pentadecanoate	Generator

Chemical Formula

C₁₇H₃₅AsO₃

Average Mass

362.3860 Da

Monoisotopic Mass

362.18022 Da

IUPAC Name

15-(dimethylarsoryl)pentadecanoic acid

Traditional Name

15-(dimethylarsoryl)pentadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H35AsO3/c1-18(2,21)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)20/h3-16H2,1-2H3,(H,19,20)

InChI Key

RJOXDLOOIZACDO-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	5.8	ALOGPS
logP	4.78	ChemAxon
logS	-6	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	15	ChemAxon
Refractivity	84.91 m³·mol⁻¹	ChemAxon
Polarizability	40.38 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

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

101857685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-(Dimethylarsinoyl)pentadecanoic acid (NP0086206)

MOL for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

3D MOL for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

3D SDF for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

3D-SDF for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

PDB for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

3D PDB for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

SMILES for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

INCHI for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

Structure for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)

3D Structure for NP0086206 (15-(Dimethylarsinoyl)pentadecanoic acid)