1.0
2019-08-09 20:13:41 UTC
2020-04-06 23:40:25 UTC
FDB065061
DG(i-12:0/i-19:0/0:0)
C34H66O5
554.897
554.491025225
(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
[H][C@](CO)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI=1S/C34H66O5/c1-30(2)24-20-16-12-10-8-6-5-7-9-11-13-19-23-27-34(37)39-32(28-35)29-38-33(36)26-22-18-15-14-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1
BQXOMGAXGVYMJG-YTTGMZPUSA-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
9.39
logs
-7.41
solubility
2.18e-05 g/l
logp
11.24
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
average_mass
554.897
mono_mass
554.491025225
smiles
[H][C@](CO)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
formula
C34H66O5
inchi
InChI=1S/C34H66O5/c1-30(2)24-20-16-12-10-8-6-5-7-9-11-13-19-23-27-34(37)39-32(28-35)29-38-33(36)26-22-18-15-14-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1
inchikey
BQXOMGAXGVYMJG-YTTGMZPUSA-N
polar_surface_area
72.83
refractivity
162.99
polarizability
72.37
rotatable_bond_count
31
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
49307
Specdb::CMs
281841
Specdb::CMs
339753
Specdb::MsMs
564037
Specdb::MsMs
564038
Specdb::MsMs
564039
Specdb::MsMs
2416051
Specdb::MsMs
2416052
Specdb::MsMs
2416053
Specdb::MsMs
2535950
Specdb::MsMs
2535951
Specdb::MsMs
2535952
Specdb::MsMs
2546568
Specdb::MsMs
2546569
Specdb::MsMs
2546570
Specdb::MsMs
2999104
Specdb::MsMs
2999105
Specdb::MsMs
2999106
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