1.0
2019-08-07 19:47:14 UTC
2020-04-06 23:39:25 UTC
FDB034726
PE(MonoMe(11,5)/MonoMe(11,3))
C45H78NO10P
824.0753
823.536334233
(2-aminoethoxy)[(2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
2-aminoethoxy((2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C
InChI=1S/C45H78NO10P/c1-5-7-20-26-40-34-38(4)43(55-40)28-22-17-12-8-10-14-18-23-29-44(47)51-35-41(36-53-57(49,50)52-32-31-46)56-45(48)30-24-19-15-11-9-13-16-21-27-42-37(3)33-39(54-42)25-6-2/h33-34,41H,5-32,35-36,46H2,1-4H3,(H,49,50)/t41-/m1/s1
WMQADRJXTNXYPP-VQJSHJPSSA-N
This compound belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
Phosphatidylethanolamines
Organic compounds
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphoethanolamines
Aromatic heteromonocyclic compounds
Amino acids and derivatives
Carbonyl compounds
Carboxylic acid esters
Dialkyl phosphates
Dicarboxylic acids and derivatives
Fatty acid esters
Furanoid fatty acids
Furans
Heteroaromatic compounds
Hydrocarbon derivatives
Monoalkylamines
Organic oxides
Organopnictogen compounds
Oxacyclic compounds
Phosphoethanolamines
Alkyl phosphate
Amine
Amino acid or derivatives
Aromatic heteromonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Diacylglycero-3-phosphoethanolamine
Dialkyl phosphate
Dicarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Furan
Furanoid fatty acid
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Oxacycle
Phosphoethanolamine
Phosphoric acid ester
Primary aliphatic amine
Primary amine
logp
7.33
logs
-5.47
solubility
2.79e-03 g/l
logp
11.22
pka_strongest_acidic
1.87
pka_strongest_basic
10
iupac
(2-aminoethoxy)[(2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
average_mass
824.0753
mono_mass
823.536334233
smiles
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C
formula
C45H78NO10P
inchi
InChI=1S/C45H78NO10P/c1-5-7-20-26-40-34-38(4)43(55-40)28-22-17-12-8-10-14-18-23-29-44(47)51-35-41(36-53-57(49,50)52-32-31-46)56-45(48)30-24-19-15-11-9-13-16-21-27-42-37(3)33-39(54-42)25-6-2/h33-34,41H,5-32,35-36,46H2,1-4H3,(H,49,50)/t41-/m1/s1
inchikey
WMQADRJXTNXYPP-VQJSHJPSSA-N
polar_surface_area
160.66
refractivity
227.31
polarizability
98.47
rotatable_bond_count
39
acceptor_count
5
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::MsMs
916864
Specdb::MsMs
916865
Specdb::MsMs
916866
Specdb::MsMs
965620
Specdb::MsMs
965621
Specdb::MsMs
965622
Specdb::MsMs
2301309
Specdb::MsMs
2301310
Specdb::MsMs
2301311
Specdb::MsMs
2715868
Specdb::MsMs
2715869
Specdb::MsMs
2715870
Specdb::MsMs
2966886
Specdb::MsMs
2966887
Specdb::MsMs
2966888
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