NP-MRD: Showing NP-Card for 9 octadecenoic acid (NP0250321)

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Record Information

Version

2.0

Created at

2022-09-07 13:06:47 UTC

Updated at

2022-09-07 13:06:47 UTC

NP-MRD ID

NP0250321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9 octadecenoic acid

Description

Octadec-9-enoic acid, also known as 18:1, N-9 or 9-octadecenoate, 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. Octadec-9-enoic acid is a weakly acidic compound (based on its pKa). 9 octadecenoic acid is found in Abrus precatorius, Allium obliquum, Amaranthus caudatus, Annona macroprophyllata, Arachis hypogaea, Arisaema tortuosum, Arnica montana, Asclepias syriaca, Atractylodes lancea, Bredemeyera brevifolia, Capparis spinosa, Cassia fistula, Chamaecyparis formosensis, Citrullus colocynthis, Citrus reticulata, Cucumis melo, Cuphea appendiculata, Daucus carota, Dipteryx lacunifera, Dirca palustris, Elaeagnus angustifolia, Eleutherine bulbosa, Eleutherococcus sessiliflorus, Heterophragma adenophyllum, Ferula assa-foetida, Foeniculum vulgare, Fumaria vaillantii, Gardenia resinifera, Gryllotalpa orientalis, Humulus lupulus, Hygrophorus chrysodon, Inga aptera, Ixora coccinea, Jodina rhombifolia, Juniperus formosana, Lantana camara, Leptolyngbya tenuis, Malva sylvestris, Mentha spicata, Mus musculus, Nicotiana tabacum, Nigella sativa, Oecophylla smaragdina, Pinus monticola, Pinus radiata, Pinus resinosa, Pisum sativum, Pithecellobium dulce, Pongamia pinnata, Prunus laurocerasus, Punica granatum, Rudbeckia fulgida, Salpa thompsoni, Saussurea medusa, Scleroderma polyrhizum, Scomber japonicus, Scurrula atropurpurea, Sinopodophyllum hexandrum, Stellaria dichotoma, Terminalia chebula, Toona sinensis, Trifolium incarnatum, Tylosema esculentum and Withania somnifera. 9 octadecenoic acid was first documented in 2010 (PMID: 20110887). An octadecenoic acid with a double bond at C-9 (PMID: 22908585) (PMID: 23578483) (PMID: 24478215).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
    7.7192   -0.8759    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.1663    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    0.7830    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.3007   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    0.3140   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.6659   -1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -1.3920   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -0.3610    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.4982   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    0.6331   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.0463    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.9237    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    1.9237    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    1.3996   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    0.6099    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.1198   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3126   -0.6412    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398   -1.7825    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -2.5874   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -2.0052    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -1.8715    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.6885    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -0.9378   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064    0.9478    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -0.2884    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    1.3605   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    1.4611    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845   -1.0861   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.7554    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.1567   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.7651   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.1028   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -1.4538   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -2.0344   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.0127   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.2994    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.9127    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.1085   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.3414   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -0.6728   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -0.7170    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.3054    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    1.4598    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.5152   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    2.6924    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    0.7547   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    2.2530   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.3046    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    1.1805    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8222    0.9784   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -0.5509   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7215    0.0621    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.0102   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -1.9557    2.6631 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  2  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 20  1  0
 18 19  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 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
 20 54  1  0
M  END


  Mrv1652303231706432D          

 20 19  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  9  8  1  4  0  0  0
  9 10  2  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
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0250321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)

> <INCHI_KEY>
ZQPPMHVWECSIRJ-UHFFFAOYSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64091884376698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9 octadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0      -7.740   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.073   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
18:1, N-9	ChEBI
9-Octadecenoic acid	ChEBI
C18:1, N-9	ChEBI
Delta(9)-Octadecenoic acid	ChEBI
9-Octadecenoate	Generator
delta(9)-Octadecenoate	Generator
Δ(9)-octadecenoate	Generator
Δ(9)-octadecenoic acid	Generator
Octadec-9-enoate	Generator
9 Octadecenoic acid	HMDB
cis 9 Octadecenoic acid	HMDB
cis-9-Octadecenoic acid	HMDB
Oleate	HMDB
Oleic acid	HMDB

Chemical Formula

C₁₈H₃₄O₂

Average Mass

282.4680 Da

Monoisotopic Mass

282.25588 Da

IUPAC Name

octadec-9-enoic acid

Traditional Name

9 octadecenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)

InChI Key

ZQPPMHVWECSIRJ-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
Abrus precatorius	LOTUS Database	35616633
Allium obliquum	LOTUS Database	35616633
Amaranthus caudatus	LOTUS Database	35616633
Annona macroprophyllata	LOTUS Database	35616633
Arachis hypogaea	LOTUS Database	35616633
Arisaema tortuosum	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Asclepias syriaca	LOTUS Database	35616633
Atractylodes lancea	LOTUS Database	35616633
Bredemeyera brevifolia	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Cassia fistula	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Citrullus colocynthis	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Cucumis melo	LOTUS Database	35616633
Cuphea appendiculata	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Dipteryx lacunifera	LOTUS Database	35616633
Dirca palustris	LOTUS Database	35616633
Elaeagnus angustifolia	LOTUS Database	35616633
Eleutherine bulbosa	LOTUS Database	35616633
Eleutherococcus sessiliflorus	LOTUS Database	35616633
Fernandoa adenophylla	LOTUS Database	35616633
Ferula assa-foetida	LOTUS Database	35616633
Foeniculum vulgare	LOTUS Database	35616633
Fumaria vaillantii	LOTUS Database	35616633
Gardenia resinifera	LOTUS Database	35616633
Gryllotalpa orientalis	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hygrophorus chrysodon	LOTUS Database	35616633
Inga aptera	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Jodina rhombifolia	LOTUS Database	35616633
Juniperus formosana	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Leptolyngbya tenuis	LOTUS Database	35616633
Malva sylvestris	LOTUS Database	35616633
Mentha spicata	LOTUS Database	35616633
Mus musculus	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Oecophylla smaragdina	LOTUS Database	35616633
Pinus monticola	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pisum sativum	LOTUS Database	35616633
Pithecellobium dulce	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Rudbeckia fulgida	LOTUS Database	35616633
Salpa thompsoni	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Scleroderma polyrhizum	LOTUS Database	35616633
Scomber japonicus	LOTUS Database	35616633
Scurrula atropurpurea	LOTUS Database	35616633
Sinopodophyllum hexandrum	LOTUS Database	35616633
Stellaria dichotoma	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Toona sinensis	LOTUS Database	35616633
Trifolium incarnatum	LOTUS Database	35616633
Tylosema esculentum	LOTUS Database	35616633
Withania somnifera	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
Unsaturated 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

octadecenoic acid (CHEBI:36021 )

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	7.68	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.99	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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

HMDB0062703

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

965

PDB ID

Not Available

ChEBI ID

36021

Good Scents ID

Not Available

References

General References

Lin XH, Wu YB, Lin S, Zeng JW, Zeng PY, Wu JZ: Effects of volatile components and ethanolic extract from Eclipta prostrata on proliferation and differentiation of primary osteoblasts. Molecules. 2010 Jan 8;15(1):241-50. doi: 10.3390/molecules15010241. [PubMed:20110887 ]
Jerkovic I, Suste M, Males Z, Pilepic KH: Essential oil composition of Prasium majus from Croatia. Nat Prod Commun. 2012 Jul;7(7):931-2. [PubMed:22908585 ]
Wong YF, Saad B, Makahleh A: Capillary electrophoresis with capacitively coupled contactless conductivity detection for the determination of cis/trans isomers of octadec-9-enoic acid and other long chain fatty acids. J Chromatogr A. 2013 May 17;1290:82-90. doi: 10.1016/j.chroma.2013.03.014. Epub 2013 Mar 16. [PubMed:23578483 ]
Li W, Zhang D, Huang X, Qin W: Acinetobacter harbinensis sp. nov., isolated from river water. Int J Syst Evol Microbiol. 2014 May;64(Pt 5):1507-1513. doi: 10.1099/ijs.0.055251-0. Epub 2014 Jan 29. [PubMed:24478215 ]
LOTUS database [Link]

Showing NP-Card for 9 octadecenoic acid (NP0250321)

MOL for NP0250321 (9 octadecenoic acid)

3D MOL for NP0250321 (9 octadecenoic acid)

3D SDF for NP0250321 (9 octadecenoic acid)

3D-SDF for NP0250321 (9 octadecenoic acid)

PDB for NP0250321 (9 octadecenoic acid)

3D PDB for NP0250321 (9 octadecenoic acid)

SMILES for NP0250321 (9 octadecenoic acid)

INCHI for NP0250321 (9 octadecenoic acid)

Structure for NP0250321 (9 octadecenoic acid)

3D Structure for NP0250321 (9 octadecenoic acid)