1.0
2011-09-21 00:40:01 UTC
2015-07-21 06:58:00 UTC
FDB024110
D-Pantothenoyl-L-cysteine
D-Pantothenoyl-L-cysteine is involved in the pantothenate and CoA biosynthesis pathway. D-Pantothenoyl-L-cysteine can be converted into (R)-4'-Phosphopantothenoyl-L-cysteine or Pantetheine by type I pantothenate kinase [EC:2.7.1.33] or [4.1.1.30], respectively. [HMDB]
N-((R)-Pantothenoyl)-L-cysteine
N-Pantothenoylcystein
C12H22N2O6S
322.378
322.119857136
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
QSYCTARXWYLMOF-CBAPKCEASA-N
belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Hybrid peptides
Organic compounds
Organic acids and derivatives
Peptidomimetics
Hybrid peptides
Aliphatic acyclic compounds
Alkylthiols
Beta amino acids and derivatives
Carbonyl compounds
Carboxylic acids
Cysteine and derivatives
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Monosaccharides
N-acyl amines
N-acyl-L-alpha-amino acids
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Primary alcohols
Secondary alcohols
Secondary carboxylic acid amides
Alcohol
Aliphatic acyclic compound
Alkylthiol
Alpha-amino acid or derivatives
Beta amino acid or derivatives
Carbonyl group
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Cysteine or derivatives
Fatty acyl
Fatty amide
Hybrid peptide
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monosaccharide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-amine
N-acyl-l-alpha-amino acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Primary alcohol
Secondary alcohol
Secondary carboxylic acid amide
L-cysteine derivative
Solid
logp
-0.70
logs
-2.81
solubility
5.00e-01 g/l
logp
-1.8
pka_strongest_acidic
3.48
pka_strongest_basic
-2
iupac
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
average_mass
322.378
mono_mass
322.119857136
smiles
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
formula
C12H22N2O6S
inchi
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
inchikey
QSYCTARXWYLMOF-CBAPKCEASA-N
polar_surface_area
135.96
refractivity
76.53
polarizability
32.2
rotatable_bond_count
9
acceptor_count
6
donor_count
6
physiological_charge
-1
formal_charge
0
Pantothenate and CoA Biosynthesis
SMP00027
map00770
Specdb::CMs
21385
Specdb::CMs
39109
Specdb::CMs
131435
Specdb::CMs
139169
Specdb::NmrOneD
91852
Specdb::NmrOneD
91853
Specdb::NmrOneD
91854
Specdb::NmrOneD
91855
Specdb::NmrOneD
91856
Specdb::NmrOneD
91857
Specdb::NmrOneD
91858
Specdb::NmrOneD
91859
Specdb::NmrOneD
91860
Specdb::NmrOneD
91861
Specdb::NmrOneD
91862
Specdb::NmrOneD
91863
Specdb::NmrOneD
91864
Specdb::NmrOneD
91865
Specdb::NmrOneD
91866
Specdb::NmrOneD
91867
Specdb::NmrOneD
91868
Specdb::NmrOneD
91869
Specdb::NmrOneD
91870
Specdb::NmrOneD
91871
Specdb::MsMs
23912
Specdb::MsMs
23913
Specdb::MsMs
23914
Specdb::MsMs
30710
Specdb::MsMs
30711
Specdb::MsMs
30712
Specdb::MsMs
2353717
Specdb::MsMs
2353718
Specdb::MsMs
2353719
Specdb::MsMs
2584889
Specdb::MsMs
2584890
Specdb::MsMs
2584891
HMDB06834
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
Pantothenate kinase 1
Q8TE04
PANK1
Pantothenate kinase 3
Q9H999
PANK3
Pantothenate kinase 4
Q9NVE7
PANK4