Atomic structure
There are 4 chemically distinct structures. Please, select:
Subst(?-2)Subst1(1-2)aDGlcpN(1-7)[lS2,4HOBut?(1-4)[%Me(1-2)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)]aXLDmanHepp(1-2)[aXLDmanHepp(1-6)]aXLDmanHepp(1-3)[aDGlcp(1-6),bDGlcp(1-4)]aXLDmanHepp(1-5)xDSuga // Subst1 = 1,2-diaminocyclobutene-3,4-dione = SMILES O=C1{1}C(N)={2}C(N)C1=O; Subst = BSA; Sug = 4,7-anhydro-3-deoxy-D-manno-octonic acid = SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O
Subst(?-2)Subst1(1-2)aDGlcpN(1-7)[lS2,4HOBut?(1-4)[%Me(1-2)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-3)]aXLDmanHepp(1-2)[aXLDmanHepp(1-6)]aXLDmanHepp(1-3)[aDGlcp(1-6),bDGlcp(1-4)]aXLDmanHepp(1-5)xDSuga // Subst1 = 1,2-diaminocyclobutene-3,4-dione = SMILES O=C1{1}C(N)={2}C(N)C1=O; Subst = BSA; Sug = 4,7-anhydro-3-deoxy-D-manno-octonic acid = SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O
Subst(?-2)Subst1(1-2)aDGlcpN(1-7)[lS2,4HOBut?(1-4)[%Me(1-2)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-4)]aXLDmanHepp(1-2)[aXLDmanHepp(1-6)]aXLDmanHepp(1-3)[aDGlcp(1-6),bDGlcp(1-4)]aXLDmanHepp(1-5)xDSuga // Subst1 = 1,2-diaminocyclobutene-3,4-dione = SMILES O=C1{1}C(N)={2}C(N)C1=O; Subst = BSA; Sug = 4,7-anhydro-3-deoxy-D-manno-octonic acid = SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O
Subst(?-2)Subst1(1-2)aDGlcpN(1-7)[lS2,4HOBut?(1-4)[%Me(1-2)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-2)[lS2,4HOBut?(1-4)]aDRhap4N(1-6)]aXLDmanHepp(1-2)[aXLDmanHepp(1-6)]aXLDmanHepp(1-3)[aDGlcp(1-6),bDGlcp(1-4)]aXLDmanHepp(1-5)xDSuga // Subst1 = 1,2-diaminocyclobutene-3,4-dione = SMILES O=C1{1}C(N)={2}C(N)C1=O; Subst = BSA; Sug = 4,7-anhydro-3-deoxy-D-manno-octonic acid = SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O
SVG
MW
SMILES
3D mol
Ionize
R1
= BSA
Warning
= sub-repeat ending at aDRhap4N: unknown unit count was assumed to be 3
[1*]Nc1c(N[C@H]2[C@@H](OC[C@H](O)[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H]([C@H](CO)O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)O[C@@H]4O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](CC(=O)C(=O)O)O[C@@H](CO)[C@H]5O)O[C@H]([C@H](CO)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]4OC)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1=O
2571.348 g/mol (C
99
H
161
RN
6
O
71
, R = underdetermined substituent(s), not counted in mol weight)