1.0
2011-09-21 00:36:43 UTC
2015-07-21 06:57:56 UTC
FDB023909
Pseudoecgonyl-CoA
Pseudoecgonyl-CoA is a coenzyme A derivative of pseudoecognine, which is a metabolite of cocaine. [HMDB]
Pseudoecgonyl-CoA
Pseudoecgonyl-Coenzyme A
C30H49N8O18P3S
934.739
934.20983703
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1
LWFFRRDSDGEAQK-VISZMWHFSA-N
belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Benzenesulfonamides
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzenesulfonamides
Aromatic homomonocyclic compounds
Aminosulfonyl compounds
Aromatic alcohols
Benzenesulfonyl compounds
Benzyl alcohols
Carbonyl compounds
Hydrocarbon derivatives
Organic carbonic acids and derivatives
Organic oxides
Organopnictogen compounds
Organosulfonic acids and derivatives
Primary alcohols
Sulfonylureas
Alcohol
Aminosulfonyl compound
Aromatic alcohol
Aromatic homomonocyclic compound
Benzenesulfonamide
Benzenesulfonyl group
Benzyl alcohol
Carbonic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic sulfonic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfonic acid or derivatives
Organosulfur compound
Primary alcohol
Sulfonyl
Sulfonylurea
benzyl alcohols
sulfonamide
ureas
Solid
logp
-0.69
logs
-2.35
solubility
4.20e+00 g/l
logp
-8.8
pka_strongest_acidic
0.83
pka_strongest_basic
8.92
iupac
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
average_mass
934.739
mono_mass
934.20983703
smiles
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
formula
C30H49N8O18P3S
inchi
InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1
inchikey
LWFFRRDSDGEAQK-VISZMWHFSA-N
polar_surface_area
387.1
refractivity
206.13
polarizability
84.42
rotatable_bond_count
21
acceptor_count
19
donor_count
10
physiological_charge
-3
formal_charge
0
Specdb::NmrOneD
74352
Specdb::NmrOneD
74353
Specdb::NmrOneD
74354
Specdb::NmrOneD
74355
Specdb::NmrOneD
74356
Specdb::NmrOneD
74357
Specdb::NmrOneD
74358
Specdb::NmrOneD
74359
Specdb::NmrOneD
74360
Specdb::NmrOneD
74361
Specdb::NmrOneD
74362
Specdb::NmrOneD
74363
Specdb::NmrOneD
74364
Specdb::NmrOneD
74365
Specdb::NmrOneD
74366
Specdb::NmrOneD
74367
Specdb::NmrOneD
74368
Specdb::NmrOneD
74369
Specdb::NmrOneD
74370
Specdb::NmrOneD
74371
Specdb::MsMs
306853
Specdb::MsMs
306854
Specdb::MsMs
306855
Specdb::MsMs
350626
Specdb::MsMs
350627
Specdb::MsMs
350628
Specdb::MsMs
2430847
Specdb::MsMs
2430848
Specdb::MsMs
2430849
Specdb::MsMs
2507521
Specdb::MsMs
2507522
Specdb::MsMs
2507523
HMDB06403
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