| Properties | Image |
|---|
| MNX_ID | MNXM1560638 |
 |
| reference | vmhM:ksii_core2_pre10
vmhM:ksii_core2_pre10 |
| formula | C84H138N7O67S2 |
| global charge | -1 |
| mol weight | 2382.144 |
| InChIKey | OCGVBOWATRVKRL-OVXGWCBSSA-M |
| InChI | InChI=1S/C84H139N7O67S2/c1-20(103)86-39-27(109)7-84(83(129)130,153-68-36(16-100)139-75(42(48(68)114)89-23(4)106)148-65-33(13-97)143-79(58(124)53(65)119)151-62-30(10-94)137-73(135-19-26(85)72(127)128)40(46(62)112)87-21(2)104)154-71(39)61(28(110)8-92)146-78-57(123)52(118)64(32(12-96)142-78)147-74-41(88-22(3)105)47(113)63(31(11-95)138-74)152-80-59(125)54(120)66(34(14-98)144-80)149-76-43(90-24(5)107)49(115)70(38(18-102)140-76)156-160(133,134)158-82-60(126)55(121)67(35(15-99)145-82)150-77-44(91-25(6)108)50(116)69(37(17-101)141-77)155-159(131,132)157-81-56(122)51(117)45(111)29(9-93)136-81/h26-71,73-82,92-102,109-126H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,127,128)(H,129,130)/p-1/t26-,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+,60+,61+,62?,63-,64-,65?,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/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]8O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@@H]8NC(C)=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/C84H139N7O67S2/c1-20(103)86-39-27(109)7-84(83(129)130,153-68-36(16-100)139-75(42(48(68)114)89-23(4)106)148-65-33(13-97)143-79(58(124)53(65)119)151-62-30(10-94)137-73(135-19-26(85)72(127)128)40(46(62)112)87-21(2)104)154-71(39)61(28(110)8-92)146-78-57(123)52(118)64(32(12-96)142-78)147-74-41(88-22(3)105)47(113)63(31(11-95)138-74)152-80-59(125)54(120)66(34(14-98)144-80)149-76-43(90-24(5)107)49(115)70(38(18-102)140-76)156-160(133,134)158-82-60(126)55(121)67(35(15-99)145-82)150-77-44(91-25(6)108)50(116)69(37(17-101)141-77)155-159(131,132)157-81-56(122)51(117)45(111)29(9-93)136-81/h26-71,73-82,92-102,109-126H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,127,128)(H,129,130)/t26-,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+,60+,61+,62?,63-,64-,65?,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:20]([NH:86][C@@H:39]1[C@@H:27]([OH:109])[CH2:7][C@@:84]([C:83](=[O:129])[OH:130])([O:153][C@H:68]2[C@H:36]([CH2:16][OH:100])[O:139][C@@H:75]([O:148][CH:65]3[C@@H:33]([CH2:13][OH:97])[O:143][C@H:79]([O:151][CH:62]4[C@@H:30]([CH2:10][OH:94])[O:137][CH:73]([O:135][CH2:19][C@@H:26]([C:72](=[O:127])[OH:128])[NH2:85])[C@H:40]([NH:87][C:21]([CH3:2])=[O:104])[C@H:46]4[OH:112])[C@H:58]([OH:124])[C@H:53]3[OH:119])[C@@H:42]([NH:89][C:23]([CH3:4])=[O:106])[C@@H:48]2[OH:114])[O:154][C@H:71]1[C@@H:61]([C@@H:28]([CH2:8][OH:92])[OH:110])[O:146][CH:78]1[C@H:57]([OH:123])[C@@H:52]([OH:118])[C@@H:64]([O:147][CH:74]2[C@@H:41]([NH:88][C:22]([CH3:3])=[O:105])[C@H:47]([OH:113])[C@@H:63]([O:152][CH:80]3[C@H:59]([OH:125])[C@@H:54]([OH:120])[C@@H:66]([O:149][C@H:76]4[C@@H:43]([NH:90][C:24]([CH3:5])=[O:107])[C@H:49]([OH:115])[C@@H:70]([O:156][S:160](=[O:133])(=[O:134])[O:158][C@@H:82]5[C@H:60]([OH:126])[C@@H:55]([OH:121])[C@@H:67]([O:150][C@H:77]6[C@@H:44]([NH:91][C:25]([CH3:6])=[O:108])[C@H:50]([OH:116])[C@@H:69]([O:155][S:159](=[O:131])(=[O:132])[O:157][C@@H:81]7[C@H:56]([OH:122])[C@@H:51]([OH:117])[C@@H:45]([OH:111])[C@@H:29]([CH2:9][OH:93])[O:136]7)[C@H:37]([CH2:17][OH:101])[O:141]6)[C@@H:35]([CH2:15][OH:99])[O:145]5)[C@H:38]([CH2:18][OH:102])[O:140]4)[C@@H:34]([CH2:14][OH:98])[O:144]3)[C@H:31]([CH2:11][OH:95])[O:138]2)[C@@H:32]([CH2:12][OH:96])[O:142]1)=[O:103] |
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