| Properties | Image |
|---|
| MNX_ID | MNXM105589 |
 |
| reference | chebi:66019 |
| formula | C54H87NaO27S |
| global charge | 0 |
| mol weight | 1223.32 |
| InChIKey | IWQZLXRXHANJRC-IDGRBKGISA-M |
| InChI | InChI=1S/C54H88O27S.Na/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45;/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,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?;/m1./s1 |
| SMILES | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C54H88O27S.Na/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45;/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/t23-,24-,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?;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][CH:22]([CH3:2])[CH:26]([CH2:12][CH2:15][C@@:52]1([CH3:8])[C@@:53]2([OH:67])[CH2:17][CH2:16][C@@:51]3([CH3:7])[C@@H:24]4[CH2:10][CH2:11][C@H:30]5[C:49]([CH3:4])([CH3:5])[C@@H:32]([O:76][C@H:47]6[C@H:43]([O:79][C@H:44]7[C@H:37]([OH:63])[C@@H:36]([OH:62])[C@H:40]([O:77][C@H:46]8[C@H:39]([OH:65])[C@@H:42]([O:78][C@H:45]9[C@H:38]([OH:64])[C@@H:41]([O:71][CH3:9])[C@H:33]([OH:59])[C@@H:27]([CH2:19][OH:55])[O:74]9)[C@H:34]([OH:60])[C@@H:28]([CH2:20][OH:56])[O:75]8)[C@@H:23]([CH3:3])[O:73]7)[C@@H:35]([OH:61])[C@H:29]([O:81][S:82]([OH:68])(=[O:69])=[O:70])[CH2:21][O:72]6)[CH2:13][CH2:14][C@:50]5([CH3:6])[C:25]4=[CH:18][C@H:31]([OH:58])[C:54]32[C:48](=[O:66])[O:80]1)[OH:57].[Na+:83] |
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