PRD_900072
Summary
| Name: | CELLOOCTAOSE |
| Formula: | C48 H82 O41 |
| Fomular weight: | 1315.14 |
| Component type: | saccharide |
| Polymer sequences: | BGC, BGC, BGC, BGC, BGC, BGC, BGC, BGC |
| Non-polymer components: | |
| BIRD class: | Metabolism |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 12.01 | beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-bet a-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S}, 4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~ {S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydrox ymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3- yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxa n-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(OC(C(C1O)O)CO)OC2C(C(O)C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(C(O)C(OC6CO)OC7C(OC(C(C7O)O )OC8C(OC(C(C8O)O)O)CO)CO)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37 )62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4- 52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,2 0-,21-,22-,23-,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+/m1/s1 |
| InChIKey | InChI | 1.03 | RUJILUJOOCOSRO-UNLXIWHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@ H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C@H]( O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH ]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[C H](O)O[CH]8CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@ H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@ H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC( C(C8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O |
