1.0
2011-09-21 00:26:59 UTC
2015-07-21 06:57:36 UTC
FDB023253
(S)-3-Hydroxytetradecanoyl-CoA
(S)-3-Hydroxytetradecanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. (S)-3-Hydroxytetradecanoyl-CoA is the 7th to last step in the synthesis of Hexadecanoic acid and is converted from 3-Oxotetradecanoyl-CoA via the enzyme long-chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211). It is then converted to trans-Tetradec-2-enoyl-CoA via the enzyme enoyl-CoA hydratase (EC 4.2.1.17). [HMDB]
(S)-3-Hydroxytetradecanoyl-CoA.
(S)-3-Hydroxytetradecanoyl-Coenzyme A.
C35H62N7O18P3S
993.889
993.308488441
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxytetradecanoyl]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)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CCCCCCCCCCC[C@H](O)CC(=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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1
OXBHKMHNDGRDCZ-UOBIXJHKSA-N
belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
Long-chain fatty acyl CoAs
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acyl thioesters
Aromatic heteropolycyclic compounds
(S)-3-hydroxyacyl CoAs
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
Solid
logp
1.19
logs
-2.63
solubility
2.33e+00 g/l
logp
-2.6
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)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
average_mass
993.889
mono_mass
993.308488441
smiles
CCCCCCCCCCC[C@H](O)CC(=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
C35H62N7O18P3S
inchi
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1
inchikey
OXBHKMHNDGRDCZ-UOBIXJHKSA-N
polar_surface_area
383.86
refractivity
228.96
polarizability
96.08
rotatable_bond_count
32
acceptor_count
18
donor_count
10
physiological_charge
-4
formal_charge
0
Fatty Acid Elongation In Mitochondria
SMP00054
map00062
Fatty acid Metabolism
SMP00051
map00071
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids
SMP00482
Specdb::EiMs
3815
Specdb::MsMs
28286
Specdb::MsMs
28287
Specdb::MsMs
28288
Specdb::MsMs
34844
Specdb::MsMs
34845
Specdb::MsMs
34846
Specdb::MsMs
2789515
Specdb::MsMs
2789516
Specdb::MsMs
2789517
Specdb::MsMs
2919731
Specdb::MsMs
2919732
Specdb::MsMs
2919733
Specdb::NmrOneD
34982
Specdb::NmrOneD
34983
Specdb::NmrOneD
34984
Specdb::NmrOneD
34985
Specdb::NmrOneD
34986
Specdb::NmrOneD
34987
Specdb::NmrOneD
34988
Specdb::NmrOneD
34989
Specdb::NmrOneD
34990
Specdb::NmrOneD
34991
Specdb::NmrOneD
34992
Specdb::NmrOneD
34993
Specdb::NmrOneD
34994
Specdb::NmrOneD
34995
Specdb::NmrOneD
34996
Specdb::NmrOneD
34997
Specdb::NmrOneD
34998
Specdb::NmrOneD
34999
Specdb::NmrOneD
35000
Specdb::NmrOneD
35001
HMDB03934
27466
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
Enoyl-CoA hydratase, mitochondrial
P30084
ECHS1