79127-58-5 , Hepta-N-acetylchitoheptaose

79127-58-5 , Hepta-N-acetylchitoheptaose ,
N,N',N'',N''',N'''',N''''',N''''''-Heptaacetylchitoheptaose
C56H93N7O36 / 1440.36

Hepta-N-acetylchitoheptaose

N,N',N'',N''',N'''',N''''',N''''''-Heptaacetylchitoheptaose

Chitinases are enzymes that hydrolyze chitin, a polysaccharide found in the exoskeleton of insects, fungi and other invertebrates. Chitohexaose is a sugar that has been shown to have anti-inflammatory properties. It is a carbohydrate with six acetyl groups attached to it. When this sugar reacts with ammonium bicarbonate (NH4HCO3) in an acidic environment, it produces N,N',N'',N''',N'''',N''''',N''''''-heptaacetylchitoheptaose. This reaction system can be used as a chitinase preparation for investigating the biological effects of chitohexaose. The magnetic resonance spectroscopy was used to study the reaction system and revealed that the product is a hexamer with six acetyl groups on each monomer.

CAS Number	79127-58-5
Product Name	Hepta-N-acetylchitoheptaose
IUPAC Name	N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular Formula	C56H93N7O36
Molecular Weight	1440.4 g/mol
InChI	InChI=1S/C56H93N7O36/c1-16(72)57-23(8-64)37(80)45(24(79)9-65)94-52-32(59-18(3)74)40(83)47(26(11-67)89-52)96-54-34(61-20(5)76)42(85)49(28(13-69)91-54)98-56-36(63-22(7)78)44(87)50(30(15-71)93-56)99-55-35(62-21(6)77)43(86)48(29(14-70)92-55)97-53-33(60-19(4)75)41(84)46(27(12-68)90-53)95-51-31(58-17(2)73)39(82)38(81)25(10-66)88-51/h8,23-56,65-71,79-87H,9-15H2,1-7H3,(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,76)(H,62,77)(H,63,78)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-/m0/s1
InChI Key	UKZKHAFAYSQVFL-MBGZTGDNSA-N
SMILES	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC4C(OC(C(C4O)NC(=O)C)OC5C(OC(C(C5O)NC(=O)C)OC6C(OC(C(C6O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)CO)CO)CO)O)O
Synonyms	GlcNAc1-b-4-GlcNAc1-b-4-GlcNAc1-b-4GlcNAc1-b-4GlcNAc1-b-4GlcNAc1-b-4GlcNAc1; N,N’,N’’,N’’’,N’’’’,N’’’’’,N’’’’’’-Heptaacetylchitoheptaaose; Hepta-N-acetylchitoheptaose
Canonical SMILES	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC4C(OC(C(C4O)NC(=O)C)OC5C(OC(C(C5O)NC(=O)C)OC6C(OC(C(C6O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)CO)CO)CO)O)O
Isomeric SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)CO)CO)CO)CO)CO)O)O