1.0
2020-04-20 20:05:17 UTC
2020-04-21 18:03:42 UTC
FDB112375
Tetracosatetraenoyl CoA
C45H74N7O17P3S
1110.092
1109.407474203
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38?,39+,40+,44-/m1/s1
OKOXEYTYHDPTEW-RUHNTKSMSA-N
belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
Very long-chain fatty acyl CoAs
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acyl thioesters
Aromatic heteropolycyclic compounds
2,3,4-saturated fatty acyl CoAs
6-aminopurines
Aminopyrimidines and derivatives
Azacyclic compounds
Beta amino acids and derivatives
Carbonyl compounds
Carbothioic S-esters
Coenzyme A and derivatives
Glycosylamines
Heteroaromatic compounds
Hydrocarbon derivatives
Imidolactams
Monoalkyl phosphates
Monosaccharide phosphates
N-acyl amines
N-substituted imidazoles
Organic oxides
Organic pyrophosphates
Organopnictogen compounds
Oxacyclic compounds
Pentose phosphates
Primary amines
Purine ribonucleoside diphosphates
Ribonucleoside 3'-phosphates
Secondary alcohols
Secondary carboxylic acid amides
Sulfenyl compounds
Tetrahydrofurans
Thioesters
6-aminopurine
Alcohol
Alkyl phosphate
Amine
Amino acid or derivatives
Aminopyrimidine
Aromatic heteropolycyclic compound
Azacycle
Azole
Beta amino acid or derivatives
Carbonyl group
Carbothioic s-ester
Carboxamide group
Carboxylic acid derivative
Coenzyme a or derivatives
Fatty amide
Glycosyl compound
Heteroaromatic compound
Hydrocarbon derivative
Imidazole
Imidazopyrimidine
Imidolactam
Monoalkyl phosphate
Monosaccharide
Monosaccharide phosphate
N-acyl-amine
N-glycosyl compound
N-substituted imidazole
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organic pyrophosphate
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Oxacycle
Pentose monosaccharide
Pentose phosphate
Pentose-5-phosphate
Phosphoric acid ester
Primary amine
Purine
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pyrimidine
Ribonucleoside 3'-phosphate
Secondary alcohol
Secondary carboxylic acid amide
Sulfenyl compound
Tetrahydrofuran
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
logp
4.28
logs
-3.90
solubility
1.39e-01 g/l
logp
2.71
pka_strongest_acidic
0.82
pka_strongest_basic
4.01
iupac
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
average_mass
1110.092
mono_mass
1109.407474203
smiles
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
formula
C45H74N7O17P3S
inchi
InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38?,39+,40+,44-/m1/s1
inchikey
OKOXEYTYHDPTEW-RUHNTKSMSA-N
polar_surface_area
363.63
refractivity
277.92
polarizability
110.71
rotatable_bond_count
38
acceptor_count
17
donor_count
9
physiological_charge
-4
formal_charge
0
Specdb::MsMs
289192
Specdb::MsMs
289193
Specdb::MsMs
289194
Specdb::MsMs
328558
Specdb::MsMs
328559
Specdb::MsMs
328560
Specdb::MsMs
2711732
Specdb::MsMs
2711733
Specdb::MsMs
2711734
Specdb::MsMs
2996498
Specdb::MsMs
2996499
Specdb::MsMs
2996500
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