1.0
2020-04-20 19:12:32 UTC
2020-04-21 18:03:14 UTC
FDB112298
PE(O-16:0/18:1(9Z))
C39H78NO7P
704.0129
703.551590367
(2-aminoethoxy)[(2R)-3-(hexadecyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
2-aminoethoxy((2R)-3-(hexadecyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid
[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37,40H2,1-2H3,(H,42,43)/b19-17-/t38-/m1/s1
JJGMGPGKWYLISM-NPBIGWJUSA-N
belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.
1-alkyl,2-acylglycerophosphoethanolamines
Organic compounds
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphoethanolamines
Aliphatic acyclic compounds
Amino acids and derivatives
Carbonyl compounds
Carboxylic acid esters
Dialkyl ethers
Dialkyl phosphates
Fatty acid esters
Glycerol ethers
Hydrocarbon derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
Organic oxides
Organopnictogen compounds
Phosphoethanolamines
1-alkyl,2-acylglycerophosphoethanolamine
Aliphatic acyclic compound
Alkyl phosphate
Amine
Amino acid or derivatives
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Dialkyl ether
Dialkyl phosphate
Ether
Fatty acid ester
Fatty acyl
Glycerol ether
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Phosphoethanolamine
Phosphoric acid ester
Primary aliphatic amine
Primary amine
1-alkyl,2-acylglycerophosphoethanolamines
logp
8.92
logs
-6.98
solubility
7.30e-05 g/l
logp
11.36
pka_strongest_acidic
1.87
pka_strongest_basic
10
iupac
(2-aminoethoxy)[(2R)-3-(hexadecyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
average_mass
704.0129
mono_mass
703.551590367
smiles
[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
formula
C39H78NO7P
inchi
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37,40H2,1-2H3,(H,42,43)/b19-17-/t38-/m1/s1
inchikey
JJGMGPGKWYLISM-NPBIGWJUSA-N
polar_surface_area
117.31
refractivity
201.57
polarizability
88.39
rotatable_bond_count
40
acceptor_count
5
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::MsMs
2293689
Specdb::MsMs
2293690
Specdb::MsMs
2293691
Specdb::MsMs
2645787
Specdb::MsMs
2645788
Specdb::MsMs
2645789
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823