137636-98-7 , Disialyllacto-N-hexaose I

137636-98-7 , Disialyllacto-N-hexaose I ,
DSLNH-I;
O-(N-Acetyl-a-neuraminosyl)-(2→3)-O-b-D-galactopyranosyl-(1→3)-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1→3)-O-[O-(N-acetyl-a-neuraminosyl)-(2→6)-O-b-D-galactopyranosyl-(1→4)-2-acetamido)-2-deoxy-b-D-glucopyranosyl-(1→6)]-O-b-D-galactopyranosyl-(1→4)-D-glucose
Cas:137636-98-7
C62H102N4O47 / 1655.47

Disialyllacto-N-hexaose I ,

DSLNH-I; O-(N-Acetyl-a-neuraminosyl)-(2→3)-O-b-D-galactopyranosyl-(1→3)-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1→3)-O-[O-(N-acetyl-a-neuraminosyl)-(2→6)-O-b-D-galactopyranosyl-(1→4)-2-acetamido)-2-deoxy-b-D-glucopyranosyl-(1→6)]-O-b-D-galactopyranosyl-(1→4)-D-glucose

Disialyllacto-N-hexaose I, also known as dslnh-I, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Disialyllacto-N-hexaose I is soluble (in water) and a moderately acidic compound (based on its pKa).

CAS Number	137636-98-7
Product Name	Disialyllacto-N-hexaose I
IUPAC Name	5-acetamido-2-[2-[3-acetamido-2-[2-[[3-acetamido-5-[6-[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Molecular Formula	C62H102N4O47
Molecular Weight	1655.47 g/mol
InChI	InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)
InChI Key	UUZWLWYXBNTJDG-UHFFFAOYSA-N
SMILES	CC(=O)NC1C(CC(OC1O)(C(=O)O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)C(C(CO)O)O
Canonical SMILES	CC(=O)NC1C(CC(OC1O)(C(=O)O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)C(C(CO)O)O