1.0
2019-08-09 23:06:50 UTC
2020-04-06 23:40:33 UTC
FDB066345
DG(a-21:0/i-22:0/0:0)
C46H90O5
723.221
722.678825998
(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate
(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m0/s1
SIUIMTNVBMRVAA-GGEHFJKESA-N
belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
1,2-diacylglycerols
Organic compounds
Lipids and lipid-like molecules
Glycerolipids
Diradylglycerols
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Dicarboxylic acids and derivatives
Fatty acid esters
Hydrocarbon derivatives
Organic oxides
Primary alcohols
1,2-acyl-sn-glycerol
Alcohol
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Dicarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
logp
10.64
logs
-7.74
solubility
1.30e-05 g/l
logp
16.58
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate
average_mass
723.221
mono_mass
722.678825998
smiles
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
formula
C46H90O5
inchi
InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m0/s1
inchikey
SIUIMTNVBMRVAA-GGEHFJKESA-N
polar_surface_area
72.83
refractivity
218.21
polarizability
97.64
rotatable_bond_count
43
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
761511
Specdb::CMs
761512
Specdb::MsMs
633337
Specdb::MsMs
633338
Specdb::MsMs
633339
Specdb::MsMs
2349559
Specdb::MsMs
2349560
Specdb::MsMs
2349561
Specdb::MsMs
2589208
Specdb::MsMs
2589209
Specdb::MsMs
2589210
Specdb::MsMs
2899284
Specdb::MsMs
2899285
Specdb::MsMs
2899286
Specdb::MsMs
2976059
Specdb::MsMs
2976060
Specdb::MsMs
2976061
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