1.0
2011-09-21 00:26:08 UTC
2015-07-21 06:57:35 UTC
FDB023196
Chitobiose
Chitobiose is a dimer of beta-1,4-linked glucosamine units. There is ambiguity as to which structure the name refers, owing to the method by which it was first isolated. [HMDB]
CBS
Chitodextrin
diacetylchitobiose
C15H26N2O12
426.3731
426.148574306
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid
577-76-4
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O
InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1
HSRZMOSQMYFZBL-CGKOVJDHSA-N
belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
Acylaminosugars
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Aliphatic heteromonocyclic compounds
Acetals
Acetamides
Carbamic acids
Carbonyl compounds
Disaccharides
Hemiacetals
Hydrocarbon derivatives
N-acyl-alpha-hexosamines
O-glycosyl compounds
Organic carbonic acids and derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Oxacyclic compounds
Oxanes
Primary alcohols
Secondary alcohols
Secondary carboxylic acid amides
Acetal
Acetamide
Acylaminosugar
Alcohol
Aliphatic heteromonocyclic compound
Carbamic acid
Carbamic acid derivative
Carbonic acid derivative
Carbonyl group
Carboxamide group
Carboxylic acid derivative
Disaccharide
Glycosyl compound
Hemiacetal
Hydrocarbon derivative
N-acyl-alpha-hexosamine
O-glycosyl compound
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Oxacycle
Oxane
Primary alcohol
Secondary alcohol
Secondary carboxylic acid amide
Solid
logp
-2.91
logs
-0.62
solubility
1.01e+02 g/l
logp
-4.8
pka_strongest_acidic
3.51
pka_strongest_basic
-3
iupac
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
average_mass
426.3731
mono_mass
426.148574306
smiles
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(O)=O)[C@@H]1O
formula
C15H26N2O12
inchi
InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1
inchikey
HSRZMOSQMYFZBL-CGKOVJDHSA-N
polar_surface_area
227.5
refractivity
87.39
polarizability
39.64
rotatable_bond_count
6
acceptor_count
12
donor_count
9
physiological_charge
-1
formal_charge
0
Amino Sugar Metabolism
SMP00045
map00520
Specdb::MsMs
23366
Specdb::MsMs
23367
Specdb::MsMs
23368
Specdb::MsMs
30164
Specdb::MsMs
30165
Specdb::MsMs
30166
Specdb::MsMs
3055685
Specdb::MsMs
3055686
Specdb::MsMs
3055687
Specdb::MsMs
3112130
Specdb::MsMs
3112131
Specdb::MsMs
3112132
Specdb::CMs
21920
Specdb::CMs
38629
Specdb::CMs
147973
Specdb::NmrOneD
28262
Specdb::NmrOneD
28263
Specdb::NmrOneD
28264
Specdb::NmrOneD
28265
Specdb::NmrOneD
28266
Specdb::NmrOneD
28267
Specdb::NmrOneD
28268
Specdb::NmrOneD
28269
Specdb::NmrOneD
28270
Specdb::NmrOneD
28271
Specdb::NmrOneD
28272
Specdb::NmrOneD
28273
Specdb::NmrOneD
28274
Specdb::NmrOneD
28275
Specdb::NmrOneD
28276
Specdb::NmrOneD
28277
Specdb::NmrOneD
28278
Specdb::NmrOneD
28279
Specdb::NmrOneD
28280
Specdb::NmrOneD
28281
HMDB03556
#<Reference:0x00005556730ae7a8>
#<Reference:0x00005556730ae488>
#<Reference:0x00005556730ade20>
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
Beta-hexosaminidase subunit alpha
P06865
HEXA
Beta-hexosaminidase subunit beta
P07686
HEXB
Chitotriosidase-1
Q13231
CHIT1