1.0
2020-04-20 18:53:21 UTC
2020-04-21 18:03:13 UTC
FDB112257
LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)
C30H54NO7P
571.726
571.363789599
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
[H][C@@](O)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1
ZOJBSSVHFSBHMP-JJJSWPRASA-N
belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.
1-acyl-sn-glycero-3-phosphocholines
Organic compounds
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
Aliphatic acyclic compounds
Amines
Carbonyl compounds
Carboxylic acid esters
Dialkyl phosphates
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Organic salts
Organopnictogen compounds
Phosphocholines
Secondary alcohols
Tetraalkylammonium salts
1-acyl-sn-glycero-3-phosphocholine
Alcohol
Aliphatic acyclic compound
Alkyl phosphate
Amine
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organic salt
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Phosphocholine
Phosphoric acid ester
Quaternary ammonium salt
Secondary alcohol
Tetraalkylammonium salt
Monoacylglycerophosphocholines
logp
3.03
logs
-6.64
solubility
1.44e-04 g/l
logp
2.41
pka_strongest_acidic
1.86
pka_strongest_basic
-3.4
iupac
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
average_mass
571.726
mono_mass
571.363789599
smiles
[H][C@@](O)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
formula
C30H54NO7P
inchi
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1
inchikey
ZOJBSSVHFSBHMP-JJJSWPRASA-N
polar_surface_area
105.12
refractivity
174.35
polarizability
65.17
rotatable_bond_count
26
acceptor_count
4
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
39510
Specdb::CMs
282373
Specdb::CMs
369556
Specdb::MsMs
2584163
Specdb::MsMs
2584164
Specdb::MsMs
2584165
Specdb::MsMs
2689466
Specdb::MsMs
2689467
Specdb::MsMs
2689468
Specdb::MsMs
2709824
Specdb::MsMs
2709825
Specdb::MsMs
2709826
Specdb::MsMs
2995931
Specdb::MsMs
2995932
Specdb::MsMs
2995933
Specdb::MsMs
3116268
Specdb::MsMs
3116269
Specdb::MsMs
3116270
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