1.0
2011-09-21 00:21:53 UTC
2015-07-21 06:57:25 UTC
FDB022930
R-Methylmalonyl-CoA
Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). [HMDB]
C25H40N7O19P3S
867.607
867.131252359
(2R)-3-[(2-{3-[(2R)-3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid
(2R)-3-[(2-{3-[(2R)-3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid
73173-92-9
C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16?,17?,18+,22?/m1/s1
MZFOKIKEPGUZEN-YLYUOEEYSA-N
belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Acyl CoAs
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acyl thioesters
Aromatic heteropolycyclic compounds
1,3-dicarbonyl compounds
6-aminopurines
Amino acids
Aminopyrimidines and derivatives
Azacyclic compounds
Beta amino acids and derivatives
Carbothioic S-esters
Carboxylic acids
Coenzyme A and derivatives
Glycosylamines
Heteroaromatic compounds
Hydrocarbon derivatives
Imidolactams
Monoalkyl phosphates
Monocarboxylic acids and derivatives
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
1,3-dicarbonyl compound
6-aminopurine
Alcohol
Alkyl phosphate
Amine
Amino acid
Amino acid or derivatives
Aminopyrimidine
Aromatic heteropolycyclic compound
Azacycle
Azole
Beta amino acid or derivatives
Carbonyl group
Carbothioic s-ester
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Coenzyme a or derivatives
Fatty amide
Glycosyl compound
Heteroaromatic compound
Hydrocarbon derivative
Imidazole
Imidazopyrimidine
Imidolactam
Monoalkyl phosphate
Monocarboxylic acid or derivatives
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
-0.60
logs
-2.39
solubility
3.57e+00 g/l
logp
-6.5
pka_strongest_acidic
0.82
pka_strongest_basic
4.97
iupac
(2R)-3-[(2-{3-[(2R)-3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid
average_mass
867.607
mono_mass
867.131252359
smiles
C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
formula
C25H40N7O19P3S
inchi
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16?,17?,18+,22?/m1/s1
inchikey
MZFOKIKEPGUZEN-YLYUOEEYSA-N
polar_surface_area
400.93
refractivity
183.13
polarizability
76.4
rotatable_bond_count
22
acceptor_count
19
donor_count
10
physiological_charge
-5
formal_charge
0
Propanoate Metabolism
SMP00016
map00640
Threonine and 2-Oxobutanoate Degradation
SMP00452
Specdb::NmrOneD
115738
Specdb::NmrOneD
115739
Specdb::NmrOneD
115740
Specdb::NmrOneD
115741
Specdb::NmrOneD
115742
Specdb::NmrOneD
115743
Specdb::NmrOneD
115744
Specdb::NmrOneD
115745
Specdb::NmrOneD
115746
Specdb::NmrOneD
115747
Specdb::NmrOneD
115748
Specdb::NmrOneD
115749
Specdb::NmrOneD
115750
Specdb::NmrOneD
115751
Specdb::NmrOneD
115752
Specdb::NmrOneD
115753
Specdb::NmrOneD
115754
Specdb::NmrOneD
115755
Specdb::NmrOneD
115756
Specdb::NmrOneD
115757
Specdb::MsMs
90501
Specdb::MsMs
90502
Specdb::MsMs
90503
Specdb::MsMs
153669
Specdb::MsMs
153670
Specdb::MsMs
153671
Specdb::MsMs
3055283
Specdb::MsMs
3055284
Specdb::MsMs
3055285
Specdb::MsMs
3111641
Specdb::MsMs
3111642
Specdb::MsMs
3111643
HMDB02255
#<Reference:0x0000555675b7acc0>
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
Methylmalonyl-CoA epimerase, mitochondrial
Q96PE7
MCEE
Methylmalonyl-CoA mutase, mitochondrial
P22033
MUT