| Properties | Image |
|---|
| MNX_ID | MNXM1560644 |
 |
| reference | vmhM:ksii_core2_pre7
vmhM:ksii_core2_pre7 |
| formula | C70H115N6O54S |
| global charge | -1 |
| mol weight | 1936.745 |
| InChIKey | LTZHLLXHKDTYGE-NQFOLEKUSA-M |
| InChI | InChI=1S/C70H116N6O54S/c1-17(86)72-33-23(91)6-70(69(108)109,127-57-31(14-84)116-63(36(41(57)96)75-20(4)89)123-55-29(12-82)119-66(49(104)45(55)100)125-52-26(9-79)114-61(112-16-22(71)60(106)107)34(39(52)94)73-18(2)87)128-59(33)51(24(92)7-77)121-65-48(103)44(99)54(28(11-81)118-65)122-62-35(74-19(3)88)40(95)53(27(10-80)115-62)126-67-50(105)46(101)56(30(13-83)120-67)124-64-37(76-21(5)90)42(97)58(32(15-85)117-64)129-131(110,111)130-68-47(102)43(98)38(93)25(8-78)113-68/h22-59,61-68,77-85,91-105H,6-16,71H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,106,107)(H,108,109)/p-1/t22-,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+,49+,50+,51+,52?,53-,54-,55?,56-,57-,58-,59+,61?,62?,63-,64-,65?,66+,67?,68+,70+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)O[C@H](OC3[C@@H](CO)OC(OC[C@H]([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](OC3O[C@H](CO)[C@H](OC4O[C@@H](CO)[C@H](OC5O[C@H](CO)[C@H](O[C@@H]6O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@H](O)CO)O2)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C70H116N6O54S/c1-17(86)72-33-23(91)6-70(69(108)109,127-57-31(14-84)116-63(36(41(57)96)75-20(4)89)123-55-29(12-82)119-66(49(104)45(55)100)125-52-26(9-79)114-61(112-16-22(71)60(106)107)34(39(52)94)73-18(2)87)128-59(33)51(24(92)7-77)121-65-48(103)44(99)54(28(11-81)118-65)122-62-35(74-19(3)88)40(95)53(27(10-80)115-62)126-67-50(105)46(101)56(30(13-83)120-67)124-64-37(76-21(5)90)42(97)58(32(15-85)117-64)129-131(110,111)130-68-47(102)43(98)38(93)25(8-78)113-68/h22-59,61-68,77-85,91-105H,6-16,71H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,106,107)(H,108,109)/t22-,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+,49+,50+,51+,52?,53-,54-,55?,56-,57-,58-,59+,61?,62?,63-,64-,65?,66+,67?,68+,70+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:17]([NH:72][C@@H:33]1[C@@H:23]([OH:91])[CH2:6][C@@:70]([C:69](=[O:108])[OH:109])([O:127][C@H:57]2[C@H:31]([CH2:14][OH:84])[O:116][C@@H:63]([O:123][CH:55]3[C@@H:29]([CH2:12][OH:82])[O:119][C@H:66]([O:125][CH:52]4[C@@H:26]([CH2:9][OH:79])[O:114][CH:61]([O:112][CH2:16][C@@H:22]([C:60](=[O:106])[OH:107])[NH2:71])[C@H:34]([NH:73][C:18]([CH3:2])=[O:87])[C@H:39]4[OH:94])[C@H:49]([OH:104])[C@H:45]3[OH:100])[C@@H:36]([NH:75][C:20]([CH3:4])=[O:89])[C@@H:41]2[OH:96])[O:128][C@H:59]1[C@@H:51]([C@@H:24]([CH2:7][OH:77])[OH:92])[O:121][CH:65]1[C@H:48]([OH:103])[C@@H:44]([OH:99])[C@@H:54]([O:122][CH:62]2[C@@H:35]([NH:74][C:19]([CH3:3])=[O:88])[C@H:40]([OH:95])[C@@H:53]([O:126][CH:67]3[C@H:50]([OH:105])[C@@H:46]([OH:101])[C@@H:56]([O:124][C@H:64]4[C@@H:37]([NH:76][C:21]([CH3:5])=[O:90])[C@H:42]([OH:97])[C@@H:58]([O:129][S:131](=[O:110])(=[O:111])[O:130][C@@H:68]5[C@H:47]([OH:102])[C@@H:43]([OH:98])[C@@H:38]([OH:93])[C@@H:25]([CH2:8][OH:78])[O:113]5)[C@H:32]([CH2:15][OH:85])[O:117]4)[C@@H:30]([CH2:13][OH:83])[O:120]3)[C@H:27]([CH2:10][OH:80])[O:115]2)[C@@H:28]([CH2:11][OH:81])[O:118]1)=[O:86] |
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