NP-MRD: Showing NP-Card for Heneicosanoic acid, methyl ester (NP0084090)

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Record Information

Version

2.0

Created at

2022-04-29 04:55:59 UTC

Updated at

2022-04-29 04:55:59 UTC

NP-MRD ID

NP0084090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heneicosanoic acid, methyl ester

Description

Methyl henicosanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Heneicosanoic acid, methyl ester is found in Pinus sibirica. Heneicosanoic acid, methyl ester was first documented in 2000 (PMID: 10941882). Methyl henicosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 20873554).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.5619    2.2717   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963    0.9757    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -0.1866   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1561   -0.6022   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -1.0224   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.0664   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.4671   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -1.5927    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -2.0785    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.5587   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -3.0523    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -2.0050    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -0.8492   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.2359    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -0.2093    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -0.7565   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.2313   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.4766   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    1.1319   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    2.4332   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711    2.1611    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    0.9790    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    3.1663    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    2.9174    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    2.5125   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149    2.2577   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    3.1114    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1313    0.8251    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8239    1.1915    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692   -1.0591    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128   -0.0907   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    0.2426   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -1.4110   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.8993   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -1.5203   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    0.9576   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616    0.4326    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.3222    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.8887   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.4712    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -1.3042    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -2.8990    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.2209    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.7933   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -3.4506   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -3.8726    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -3.4737   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.6118    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -2.4847    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.4283   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.2633   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.0397   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.6791    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9757    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.6540    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -1.6542   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -1.1140   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.4332   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2799   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1309   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    2.0478   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.4360    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.6430   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770    2.9049    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    3.0941   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833    3.1069    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812    1.8870    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238    3.5906    1.9992 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
  4  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 22  2  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv0541 09041213052D          

 24 23  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24  2  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3

> <INCHI_KEY>
AJRICDSAJQHDSD-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
47.33005651389145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl henicosanoate

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
8.625320158666668

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
104.85769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1    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   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24    2   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
Heneicosanoic acid methyl ester	ChEBI
Henicosanoic acid methyl ester	ChEBI
Methyl heneicosanoate	ChEBI
Methyl henicosaneate	ChEBI
Heneicosanoate methyl ester	Generator
Henicosanoate methyl ester	Generator
Methyl heneicosanoic acid	Generator
Methyl henicosaneic acid	Generator
Methyl henicosanoic acid	Generator

Chemical Formula

C₂₂H₄₄O₂

Average Mass

340.5836 Da

Monoisotopic Mass

340.33413 Da

IUPAC Name

methyl henicosanoate

Traditional Name

methyl henicosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3

InChI Key

AJRICDSAJQHDSD-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
Pinus sibirica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	9.38	ALOGPS
logP	8.63	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	104.86 m³·mol⁻¹	ChemAxon
Polarizability	47.33 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

22434

PDB ID

Not Available

ChEBI ID

144356

Good Scents ID

Not Available

References

General References

Roach JA, Yurawecz MP, Kramer JK, Mossoba MM, Eulitz K, Ku Y: Gas chromatography-high resolution selected-ion mass spectrometric identification of trace 21:0 and 20:2 fatty acids eluting with conjugated linoleic acid isomers. Lipids. 2000 Jul;35(7):797-802. doi: 10.1007/s11745-000-0588-9. [PubMed:10941882 ]
Zhao Y, Ruan JL, Wang JH, Cong Y, Song S: [Studies on the chemical constituents from Radix Ranunculi Ternate]. Zhong Yao Cai. 2010 May;33(5):722-3. [PubMed:20873554 ]

Showing NP-Card for Heneicosanoic acid, methyl ester (NP0084090)

MOL for NP0084090 (Heneicosanoic acid, methyl ester)

3D MOL for NP0084090 (Heneicosanoic acid, methyl ester)

3D SDF for NP0084090 (Heneicosanoic acid, methyl ester)

3D-SDF for NP0084090 (Heneicosanoic acid, methyl ester)

PDB for NP0084090 (Heneicosanoic acid, methyl ester)

3D PDB for NP0084090 (Heneicosanoic acid, methyl ester)

SMILES for NP0084090 (Heneicosanoic acid, methyl ester)

INCHI for NP0084090 (Heneicosanoic acid, methyl ester)

Structure for NP0084090 (Heneicosanoic acid, methyl ester)

3D Structure for NP0084090 (Heneicosanoic acid, methyl ester)