1.0
2019-08-09 21:05:02 UTC
2020-04-06 23:40:27 UTC
FDB065459
DG(a-15:0/i-16:0/0:0)
C34H66O5
554.897
554.491025225
(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 14-methylpentadecanoate
(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 14-methylpentadecanoate
[H][C@](CO)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C
InChI=1S/C34H66O5/c1-5-31(4)25-21-17-13-10-11-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-9-7-6-8-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1
KNMKCOQJZIUPBJ-JYUUXGOASA-N
logp
9.46
logs
-7.41
solubility
2.14e-05 g/l
logp
11.24
pka_strongest_acidic
14.58
pka_strongest_basic
-3
iupac
(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 14-methylpentadecanoate
average_mass
554.897
mono_mass
554.491025225
smiles
[H][C@](CO)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C
formula
C34H66O5
inchi
InChI=1S/C34H66O5/c1-5-31(4)25-21-17-13-10-11-14-18-22-26-33(36)38-29-32(28-35)39-34(37)27-23-19-15-9-7-6-8-12-16-20-24-30(2)3/h30-32,35H,5-29H2,1-4H3/t31?,32-/m0/s1
inchikey
KNMKCOQJZIUPBJ-JYUUXGOASA-N
polar_surface_area
72.83
refractivity
162.99
polarizability
72.06
rotatable_bond_count
31
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
49680
Specdb::CMs
281871
Specdb::CMs
339783
Specdb::MsMs
578230
Specdb::MsMs
578231
Specdb::MsMs
578232
Specdb::MsMs
2389106
Specdb::MsMs
2389107
Specdb::MsMs
2389108
Specdb::MsMs
2472702
Specdb::MsMs
2472703
Specdb::MsMs
2472704
Specdb::MsMs
2490392
Specdb::MsMs
2490393
Specdb::MsMs
2490394
Specdb::MsMs
2573222
Specdb::MsMs
2573223
Specdb::MsMs
2573224
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