1.0
2019-08-09 21:07:57 UTC
2020-04-06 23:40:27 UTC
FDB065479
DG(15:0/i-17:0/0:0)
C35H68O5
568.924
568.50667529
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 15-methylhexadecanoate
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 15-methylhexadecanoate
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C
InChI=1S/C35H68O5/c1-4-5-6-7-8-9-10-13-16-19-22-25-28-34(37)39-31-33(30-36)40-35(38)29-26-23-20-17-14-11-12-15-18-21-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
JTTXGWVYSVAFGB-XIFFEERXSA-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
9.77
logs
-7.43
solubility
2.11e-05 g/l
logp
11.85
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 15-methylhexadecanoate
average_mass
568.924
mono_mass
568.50667529
smiles
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C
formula
C35H68O5
inchi
InChI=1S/C35H68O5/c1-4-5-6-7-8-9-10-13-16-19-22-25-28-34(37)39-31-33(30-36)40-35(38)29-26-23-20-17-14-11-12-15-18-21-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
inchikey
JTTXGWVYSVAFGB-XIFFEERXSA-N
polar_surface_area
72.83
refractivity
167.65
polarizability
74.54
rotatable_bond_count
33
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
49700
Specdb::CMs
282273
Specdb::CMs
365945
Specdb::MsMs
576406
Specdb::MsMs
576407
Specdb::MsMs
576408
Specdb::MsMs
2419365
Specdb::MsMs
2419366
Specdb::MsMs
2419367
Specdb::MsMs
2830174
Specdb::MsMs
2830175
Specdb::MsMs
2830176
Specdb::MsMs
2834988
Specdb::MsMs
2834989
Specdb::MsMs
2834990
Specdb::MsMs
2870909
Specdb::MsMs
2870910
Specdb::MsMs
2870911
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