1.0
2011-09-21 00:15:34 UTC
2015-07-21 06:57:15 UTC
FDB022539
2-Hydroxyphytanoyl-CoA
2-Hydroxyphytanoyl-CoA is a substrate for Phytanoyl-CoA dioxygenase (peroxisomal). [HMDB]
(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA
(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-Coenzyme A
(3S)-2-hydroxyphytanoyl-CoA
(3S)-2-hydroxyphytanoyl-Coenzyme A
2-Hydroxyphytanoyl-CoA
2-Hydroxyphytanoyl-Coenzyme A
3(S)-2-hydroxyphytanoyl-CoA
3(S)-2-hydroxyphytanoyl-Coenzyme A
3S2HPhy-CoA
3S2HPhy-Coenzyme A
C41H74N7O18P3S
1078.049
1077.402388825
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}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-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
172787-73-4
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)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=C1N=CN=C2N
InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
WNVFJMYPVBOLKV-PJDIVXIPSA-N
belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
Pentoses
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Aliphatic heteromonocyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
Oxacyclic compounds
Primary alcohols
Secondary alcohols
Tetrahydrofurans
Alcohol
Aliphatic heteromonocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organoheterocyclic compound
Oxacycle
Pentose monosaccharide
Primary alcohol
Secondary alcohol
Tetrahydrofuran
Solid
logp
2.41
logs
-2.88
solubility
1.43e+00 g/l
logp
-0.14
pka_strongest_acidic
0.83
pka_strongest_basic
4.95
iupac
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
average_mass
1078.049
mono_mass
1077.402388825
smiles
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)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=C1N=CN=C2N
formula
C41H74N7O18P3S
inchi
InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
inchikey
WNVFJMYPVBOLKV-PJDIVXIPSA-N
polar_surface_area
383.86
refractivity
256.26
polarizability
108.2
rotatable_bond_count
34
acceptor_count
18
donor_count
10
physiological_charge
-4
formal_charge
0
Oxidation of Branched Chain Fatty Acids
SMP00030
Phytanic Acid Peroxisomal Oxidation
SMP00450
Specdb::NmrOneD
9142
Specdb::NmrOneD
9143
Specdb::NmrOneD
9144
Specdb::NmrOneD
9145
Specdb::NmrOneD
9146
Specdb::NmrOneD
9147
Specdb::NmrOneD
9148
Specdb::NmrOneD
9149
Specdb::NmrOneD
9150
Specdb::NmrOneD
9151
Specdb::NmrOneD
9152
Specdb::NmrOneD
9153
Specdb::NmrOneD
9154
Specdb::NmrOneD
9155
Specdb::NmrOneD
9156
Specdb::NmrOneD
9157
Specdb::NmrOneD
9158
Specdb::NmrOneD
9159
Specdb::NmrOneD
9160
Specdb::NmrOneD
9161
Specdb::MsMs
306829
Specdb::MsMs
306830
Specdb::MsMs
306831
Specdb::MsMs
350599
Specdb::MsMs
350600
Specdb::MsMs
350601
Specdb::MsMs
2693228
Specdb::MsMs
2693229
Specdb::MsMs
2693230
Specdb::MsMs
2986210
Specdb::MsMs
2986211
Specdb::MsMs
2986212
HMDB01295
15475
#<Reference:0x000055567403ccb0>
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