NP-MRD: Showing NP-Card for 18-methyl-icosanoic acid (NP0273378)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 20:23:47 UTC

Updated at

2022-09-08 20:23:48 UTC

NP-MRD ID

NP0273378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-methyl-icosanoic acid

Description

18-Methylicosanoic acid, also known as 18-methylarachidic acid or anteisoheneicosanoic 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. 18-methyl-icosanoic acid is found in Myrmekioderma rea and Suberites massa. 18-methyl-icosanoic acid was first documented in 1989 (PMID: 2721159). 18-Methylicosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 17718471) (PMID: 9519472).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    6.3572   -2.0428   -2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -1.5675   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -1.2160   -0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9742   -0.1549   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.1141    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.0884    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.2884    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    2.3370    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    2.6538    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    1.6251    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    1.1631    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.0994    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    0.5771    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    1.7519    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.4876    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.3633    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.1558   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.9742    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -1.1248   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -2.2453   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5111   -2.3736   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9994   -2.8609   -3.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8170   -1.9506   -2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -1.1426   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -2.6002   -3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -2.6872   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.4139   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.7079   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626   -2.1809   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -0.6185   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    0.4762    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    0.4098   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -2.1037    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -0.9194    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.3662   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.2070    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.6291    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.3903   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    2.1316   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.3362    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.9696    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    3.6149    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    0.7842    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    2.1830    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.7631   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.0821    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.7272    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.3241    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.8439    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.2413    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    2.0200    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.6400    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    1.3661   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    2.4172    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    0.6284    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.5662    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    1.0762   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.0011   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183   -0.7087    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.9329    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245   -0.1629   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510   -1.4203   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3834   -2.0801   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582   -3.1945   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1513   -1.2446   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
M  END


  Mrv1533004171500252D          

 23 22  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    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
  3  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)

> <INCHI_KEY>
WSRCOZWDQPJAQT-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.565

> <EXACT_MASS>
326.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.64692689757629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-methylicosanoic acid

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
8.321876534

> <ALOGPS_LOGS>
-6.96

> <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>
100.03619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-18-methyl-icosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  14.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
18-Methylarachidic acid	ChEBI
18-Methyleicosanoic acid	ChEBI
Anteisoheneicosanoic acid	ChEBI
18-Methylarachidate	Generator
18-Methyleicosanoate	Generator
Anteisoheneicosanoate	Generator
18-Methylicosanoate	Generator
18-MEA	MeSH
Methylarachidate	Generator

Chemical Formula

C₂₁H₄₂O₂

Average Mass

326.5650 Da

Monoisotopic Mass

326.31848 Da

IUPAC Name

18-methylicosanoic acid

Traditional Name

(+)-18-methyl-icosanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)

InChI Key

WSRCOZWDQPJAQT-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
Myrmekioderma rea	LOTUS Database	35616633
Suberites massa	LOTUS Database	35616633

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
Methyl-branched fatty acid
Branched 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

long-chain fatty acid (CHEBI:84877 )
branched-chain saturated fatty acid (CHEBI:84877 )
methyl-branched fatty acid (CHEBI:84877 )
Branched fatty acids (LMFA01020018 )

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	8.89	ALOGPS
logP	8.32	ChemAxon
logS	-7	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	18	ChemAxon
Refractivity	100.04 m³·mol⁻¹	ChemAxon
Polarizability	44.65 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

5282602

PDB ID

Not Available

ChEBI ID

84877

Good Scents ID

Not Available

References

General References

McMullen RL, Kelty SP: Molecular dynamic simulations of eicosanoic acid and 18-methyleicosanoic acid langmuir monolayers. J Phys Chem B. 2007 Sep 20;111(37):10849-52. doi: 10.1021/jp073697k. Epub 2007 Aug 24. [PubMed:17718471 ]
Wertz PW, Downing DT: Integral lipids of mammalian hair. Comp Biochem Physiol B. 1989;92(4):759-61. doi: 10.1016/0305-0491(89)90264-2. [PubMed:2721159 ]
Jones LN, Rivett DE: The role of 18-methyleicosanoic acid in the structure and formation of mammalian hair fibres. Micron. 1997 Dec;28(6):469-85. doi: 10.1016/s0968-4328(97)00039-5. [PubMed:9519472 ]
LOTUS database [Link]

Showing NP-Card for 18-methyl-icosanoic acid (NP0273378)

MOL for NP0273378 (18-methyl-icosanoic acid)

3D MOL for NP0273378 (18-methyl-icosanoic acid)

3D SDF for NP0273378 (18-methyl-icosanoic acid)

3D-SDF for NP0273378 (18-methyl-icosanoic acid)

PDB for NP0273378 (18-methyl-icosanoic acid)

3D PDB for NP0273378 (18-methyl-icosanoic acid)

SMILES for NP0273378 (18-methyl-icosanoic acid)

INCHI for NP0273378 (18-methyl-icosanoic acid)

Structure for NP0273378 (18-methyl-icosanoic acid)

3D Structure for NP0273378 (18-methyl-icosanoic acid)