NP-MRD: Showing NP-Card for Gadoleic acid (NP0046242)

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Record Information

Version

2.0

Created at

2022-03-17 19:54:52 UTC

Updated at

2022-03-17 19:54:53 UTC

NP-MRD ID

NP0046242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gadoleic acid

Description

Gadoleic acid, also known as 9C-eicosensaeure or C20:1C, 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. Gadoleic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Gadoleic acid is found, on average, in the highest concentration within a few different foods, such as other fish products, lumpsuckers, and white mustards and in a lower concentration in garfish, lards, and buttermilks. Gadoleic acid has also been detected, but not quantified in, several different foods, such as sweet oranges, tea, rices, thistles, and lemons. This could make gadoleic acid a potential biomarker for the consumption of these foods. Gadoleic acid is found in Chlamydomonas reinhardtii. An icosenoic acid having a cis- double bond at position 9.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306301800182D          

 24 23  0  0  0  0            999 V2000
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  2  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  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCC)=C(/[H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-

> <INCHI_KEY>
LQJBNNIYVWPHFW-QXMHVHEDSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.522

> <EXACT_MASS>
310.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32220070505214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-icos-9-enoic acid

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
7.672935781000001

> <ALOGPS_LOGS>
-6.80

> <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>
96.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadoleic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-18         0                                  
HETATM    1  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910  -3.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.910  -1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.244  -0.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   0.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.578   1.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.578   3.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.912   3.905   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.912   5.445   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.245   3.135   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      21.243  -7.645   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      23.910  -6.105   0.000  0.00  0.00           H+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   23                                                  
CONECT   12   11   13   24                                                  
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   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(Z)-Eicos-9-enoic acid	ChEBI
9C-Eicosensaeure	ChEBI
C20:1C	ChEBI
cis-9-Eicosenoic acid	ChEBI
cis-Delta(9)-Eicosenoic acid	ChEBI
Eicos-9C-enoic acid	ChEBI
Eicos-9C-ensaeure	ChEBI
(Z)-Eicos-9-enoate	Generator
cis-9-Eicosenoate	Generator
cis-delta(9)-Eicosenoate	Generator
cis-Δ(9)-eicosenoate	Generator
cis-Δ(9)-eicosenoic acid	Generator
Eicos-9C-enoate	Generator
Gadoleate	Generator
Gadoleic acid	HMDB
FA(20:1(9Z))	HMDB
cis-Gadoleate	Generator, HMDB
9Z-Eicosenoate	HMDB, Generator

Chemical Formula

C₂₀H₃₈O₂

Average Mass

310.5220 Da

Monoisotopic Mass

310.28718 Da

IUPAC Name

(9Z)-icos-9-enoic acid

Traditional Name

gadoleic acid

CAS Registry Number

29204-02-2

SMILES

[H]\C(CCCCCCCCCC)=C(/[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-

InChI Key

LQJBNNIYVWPHFW-QXMHVHEDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Allium cepa L.	FooDB	DTU Food
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Anacardium occidentale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Anthriscus cerefolium	FooDB	DTU Food
Apium graveolens	FooDB	DTU Food
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Armoracia rusticana	FooDB	DTU Food
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Belone belone	FooDB	DTU Food
Bertholletia excelsa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bos taurus	FooDB	DTU Food
Brachyura	FooDB	DTU Food
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. rapa	FooDB	DTU Food
Cantharellus cibarius	FooDB	DTU Food
Capsicum annuum	FooDB	All-Creatures
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Chlamydomonas reinhardtii	LOTUS Database	35616633
Cicer arietinum	FooDB	DTU Food
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Columbidae	FooDB	DTU Food
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Cucumis melo	FooDB	DTU Food
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cucurbita maxima	FooDB	DTU Food
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cynara scolymus	FooDB	DTU Food
Daucus carota ssp. sativus	FooDB	DTU Food
Dioscorea	FooDB	DTU Food
Diospyros	FooDB	DTU Food
Elaeis	FooDB	DTU Food
Engraulidae	FooDB	DTU Food
Eriobotrya japonica	FooDB	DTU Food
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Fagopyrum esculentum	FooDB	DTU Food
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Gastropoda	FooDB	DTU Food
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	FooDB	DTU Food
Gossypium	FooDB	DTU Food
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Helianthus tuberosus	FooDB	DTU Food
Hippoglossus hippoglossus	FooDB	DTU Food
Hordeum vulgare	FooDB	DTU Food
Ipomoea batatas	FooDB	DTU Food
Juglans	FooDB	DTU Food
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca sativa	FooDB	DTU Food
Lagopus muta	FooDB	DTU Food
Lens culinaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lepidium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Lupinus albus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Macadamia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Mangifera indica	FooDB	DTU Food
Manihot esculenta	FooDB	DTU Food
Medicago sativa	FooDB	DTU Food
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Moringa oleifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myristica fragrans	FooDB	DTU Food
Mytilidae	FooDB	DTU Food
Nelumbo nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Octopus vulgaris	FooDB	DTU Food
Olea europaea	FooDB	DTU Food
Oncorhynchus mykiss	FooDB	DTU Food
Opuntia	FooDB	DTU Food
Oryza sativa	FooDB	DTU Food
Ovis aries	FooDB	DTU Food
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	DTU Food
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Petroselinum crispum	FooDB	DTU Food
Phaseolus vulgaris	FooDB	DTU Food
Phoenix dactylifera	FooDB	DTU Food
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pinus	FooDB	DTU Food
Pinus edulis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Prunus armeniaca	FooDB	DTU Food
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	DTU Food
Prunus dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Psidium guajava	FooDB	DTU Food
Psophocarpus tetragonolobus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ranidae	FooDB	DTU Food
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Salmonidae	FooDB	DTU Food
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sechium edule	FooDB	DTU Food
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Siluriformes	FooDB	DTU Food
Sinapis alba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum lycopersicum	FooDB	DTU Food
Solanum melongena	FooDB	DTU Food
Solanum tuberosum	FooDB	DTU Food
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Sus scrofa domestica	FooDB	DTU Food
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	DTU Food
Thunnus	FooDB	DTU Food
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum durum	FooDB	DTU Food
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium vitis-idaea	FooDB	DTU Food
Vigna angularis	FooDB	DTU Food
Vigna radiata	FooDB	DTU Food
Vitis	FooDB	DTU Food
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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

icosenoic acid (CHEBI:32419 )
Unsaturated fatty acids (LMFA01030084 )

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	8.41	ALOGPS
logP	7.67	ChemAxon
logS	-6.8	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	17	ChemAxon
Refractivity	96.6 m³·mol⁻¹	ChemAxon
Polarizability	41.32 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

HMDB0062436

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003771

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gadoleic acid

METLIN ID

Not Available

PubChem Compound

5282767

PDB ID

Not Available

ChEBI ID

32419

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gadoleic acid (NP0046242)

MOL for NP0046242 (Gadoleic acid)

3D MOL for NP0046242 (Gadoleic acid)

3D SDF for NP0046242 (Gadoleic acid)

3D-SDF for NP0046242 (Gadoleic acid)

PDB for NP0046242 (Gadoleic acid)

3D PDB for NP0046242 (Gadoleic acid)

SMILES for NP0046242 (Gadoleic acid)

INCHI for NP0046242 (Gadoleic acid)

Structure for NP0046242 (Gadoleic acid)

3D Structure for NP0046242 (Gadoleic acid)