Obsolete: NT1
Summary
| Name: | HEPARIN HEPTASACCHARIDE |
| Formula: | C55 H98 O54 S6 |
| Formal charge: | 0 |
| Formula weight: | 1815.724 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2R,3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-3,4-bis(sulfooxy)-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-5-(sulfooxy)tetrahydro-2H-pyran-2-yl]methyl hydrogen sulfate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-(dihydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-(dihydroxymethyl)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-4-methoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-5-[(3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxan-2-yl]methyl hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(OCC7OCC(OS(=O)(=O)O)C(OC)C7OC6OC(C(O)O)C(OC5OC(C(OC4OC(C(OC3OC(COS(=O)(=O)O)C(OC2OC(COC)C(OC1OC(CC(OC)C1OC)COC)C(OC)C2OC)C(OC)C3OC)C(OC)C4OC)C(O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)COS(=O)(=O)O)C(OC)C6OC)O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC[C@@H]1C[C@H](OC)[C@@H](OC)[C@H](O1)O[C@@H]2[C@@H](COC)O[C@@H](O[C@@H]3[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]4C(O)O)O[C@@H]5[C@@H](CO[S](O)(=O)=O)O[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6C(O)O)O[C@@H]7[C@@H](CO[S](O)(=O)=O)OC[C@H](O[S](O)(=O)=O)[C@H]7OC)[C@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC |
| SMILES | CACTVS | 3.341 | COC[CH]1C[CH](OC)[CH](OC)[CH](O1)O[CH]2[CH](COC)O[CH](O[CH]3[CH](CO[S](O)(=O)=O)O[CH](O[CH]4[CH](OC)[CH](OC)[CH](O[CH]4C(O)O)O[CH]5[CH](CO[S](O)(=O)=O)O[CH](O[CH]6[CH](OC)[CH](OC)[CH](O[CH]6C(O)O)O[CH]7[CH](CO[S](O)(=O)=O)OC[CH](O[S](O)(=O)=O)[CH]7OC)[CH](O[S](O)(=O)=O)[CH]5O[S](O)(=O)=O)[CH](OC)[CH]3OC)[CH](OC)[CH]2OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC[C@@H]1C[C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)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)O[C@H]6[C@@H]([C@H]([C@@H](O[C@H]6C(O)O)O[C@@H]7[C@H](OC[C@@H]([C@H]7OC)OS(=O)(=O)O)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)COC)OC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | COCC1CC(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC4C(C(C(OC4C(O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(OC6C(O)O)OC7C(OCC(C7OC)OS(=O)(=O)O)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)COC)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C55H98O54S6/c1-78-15-21-14-22(80-3)33(82-5)50(95-21)100-30-24(16-79-2)96-51(43(87-10)34(30)83-6)101-31-25(19-93-111(63,64)65)97-52(44(88-11)35(31)84-7)103-38-36(85-8)46(90-13)54(106-41(38)48(56)57)102-32-26(20-94-112(66,67)68)98-55(47(109-115(75,76)77)40(32)108-114(72,73)74)104-39-37(86-9)45(89-12)53(105-42(39)49(58)59)99-29-23(18-92-110(60,61)62)91-17-27(28(29)81-4)107-113(69,70)71/h21-59H,14-20H2,1-13H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t21-,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+,50?,51-,52+,53+,54+,55+/m0/s1 |
| InChIKey | InChI | 1.03 | QNKPWFIPDVKGET-ARQCQYMKSA-N |
