PRD_900031
Summary
| Name: | HEPARIN PENTASACCHARIDE |
| Formula: | C36 H60 O55 S9 |
| Fomular weight: | 1661.414 |
| Component type: | saccharide |
| Polymer sequences: | Z9L, Z9K, GU6, GU1, Z9H |
| Non-polymer components: | |
| BIRD class: | Anticoagulant |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-beta-D-glucopyranuronosyl-(1->4)-2,3,6-tri- O-sulfo-alpha-D-glucopyranosyl-(1->4)-3-O-methyl-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2,3,6-tri-O-sulfo-alpha-D-glu copyranoside |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfoo xy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S, 5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(OC5C(OC)C(OC)C(OC5OC1C(OC)C(OC)C(OC1C(=O)O)OC4C(OC(OC3C(OC)C(OS(=O)(=O)O)C(OC2C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OC) OC2COS(=O)(=O)O)OC3C(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O [C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]4OC)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3O[ S](O)(=O)=O)[C@H](OC)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[CH]2O[CH]([CH](O[CH]3O[CH](CO[S](O)(=O)=O)[CH](O[CH]4O[CH]([CH](O[CH]5O[CH](CO[S](O) (=O)=O)[CH](OC)[CH](OC)[CH]5O[S](O)(=O)=O)[CH](OC)[CH]4OC)C(O)=O)[CH](O[S](O)(=O)=O)[CH]3O[S](O)(=O)=O)[CH](OC)[CH]2O[S] (O)(=O)=O)C(O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@ H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O )OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC1C(OC(C(C1OC)OS(=O)(=O)O)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O )(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C36H60O55S9/c1-68-13-10(7-74-92(41,42)43)78-34(26(16(13)69-2)88-97(56,57)58)82-19-17(70-3)25(72-5)33(84-23(19) 30(37)38)80-15-12(9-76-94(47,48)49)79-35(29(91-100(65,66)67)22(15)87-96(53,54)55)83-20-18(71-4)27(89-98(59,60)61)36(85-2 4(20)31(39)40)81-14-11(8-75-93(44,45)46)77-32(73-6)28(90-99(62,63)64)21(14)86-95(50,51)52/h10-29,32-36H,7-9H2,1-6H3,(H,3 7,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,6 7)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | MQLWHPBUPXUQHM-XAYBSJBFSA-N |
