| Properties | Image |
|---|
| MNX_ID | MNXM1560649 |
 |
| reference | vmhM:ksii_core4_pre10
vmhM:ksii_core4_pre10 |
| formula | C86H141N8O67S2 |
| global charge | -1 |
| mol weight | 2423.197 |
| InChIKey | YKVNLBFNMSYPCM-KVLVYQLCSA-M |
| InChI | InChI=1S/C86H142N8O67S2/c1-21(106)88-41-29(113)8-86(85(132)133,156-70-38(17-103)147-82(61(128)58(70)125)155-67-35(14-100)143-78(45(52(67)119)92-25(5)110)151-65-33(12-98)142-77(44(50(65)117)91-24(4)109)150-64-32(11-97)140-75(138-20-28(87)74(130)131)42(49(64)116)89-22(2)107)157-73(41)63(30(114)9-95)149-76-43(90-23(3)108)51(118)66(34(13-99)141-76)154-81-60(127)56(123)68(36(15-101)146-81)152-79-46(93-26(6)111)53(120)72(40(19-105)144-79)159-163(136,137)161-84-62(129)57(124)69(37(16-102)148-84)153-80-47(94-27(7)112)54(121)71(39(18-104)145-80)158-162(134,135)160-83-59(126)55(122)48(115)31(10-96)139-83/h28-73,75-84,95-105,113-129H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,130,131)(H,132,133)/p-1/t28-,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-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1 |
| SMILES | CC(=O)NC1C(O)C[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]5[C@H](O)[C@@H](NC(C)=O)C(OC[C@H]([NH3+])C(=O)[O-])O[C@@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@@H]2CO)(C(=O)[O-])OC1C(O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1NC(C)=O)C(O)CO |
MNX internals
| InChI (mnx) | InChI=1/C86H142N8O67S2/c1-21(106)88-41-29(113)8-86(85(132)133,156-70-38(17-103)147-82(61(128)58(70)125)155-67-35(14-100)143-78(45(52(67)119)92-25(5)110)151-65-33(12-98)142-77(44(50(65)117)91-24(4)109)150-64-32(11-97)140-75(138-20-28(87)74(130)131)42(49(64)116)89-22(2)107)157-73(41)63(30(114)9-95)149-76-43(90-23(3)108)51(118)66(34(13-99)141-76)154-81-60(127)56(123)68(36(15-101)146-81)152-79-46(93-26(6)111)53(120)72(40(19-105)144-79)159-163(136,137)161-84-62(129)57(124)69(37(16-102)148-84)153-80-47(94-27(7)112)54(121)71(39(18-104)145-80)158-162(134,135)160-83-59(126)55(122)48(115)31(10-96)139-83/h28-73,75-84,95-105,113-129H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,130,131)(H,132,133)/t28-,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-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:21]([NH:88][CH:41]1[CH:29]([OH:113])[CH2:8][C@:86]([C:85](=[O:132])[OH:133])([O:156][C@H:70]2[C@@H:38]([CH2:17][OH:103])[O:147][C@H:82]([O:155][C@H:67]3[C@H:35]([CH2:14][OH:100])[O:143][C@@H:78]([O:151][C@H:65]4[C@H:33]([CH2:12][OH:98])[O:142][C@@H:77]([O:150][C@H:64]5[C@@H:32]([CH2:11][OH:97])[O:140][CH:75]([O:138][CH2:20][C@@H:28]([C:74](=[O:130])[OH:131])[NH2:87])[C@H:42]([NH:89][C:22]([CH3:2])=[O:107])[C@H:49]5[OH:116])[C@@H:44]([NH:91][C:24]([CH3:4])=[O:109])[C@@H:50]4[OH:117])[C@@H:45]([NH:92][C:25]([CH3:5])=[O:110])[C@@H:52]3[OH:119])[C@H:61]([OH:128])[C@H:58]2[OH:125])[O:157][CH:73]1[CH:63]([CH:30]([CH2:9][OH:95])[OH:114])[O:149][C@H:76]1[C@@H:43]([NH:90][C:23]([CH3:3])=[O:108])[C@H:51]([OH:118])[C@@H:66]([O:154][C@@H:81]2[C@H:60]([OH:127])[C@@H:56]([OH:123])[C@@H:68]([O:152][C@H:79]3[C@@H:46]([NH:93][C:26]([CH3:6])=[O:111])[C@H:53]([OH:120])[C@@H:72]([O:159][S:163](=[O:136])(=[O:137])[O:161][C@@H:84]4[C@H:62]([OH:129])[C@@H:57]([OH:124])[C@@H:69]([O:153][C@H:80]5[C@@H:47]([NH:94][C:27]([CH3:7])=[O:112])[C@H:54]([OH:121])[C@@H:71]([O:158][S:162](=[O:134])(=[O:135])[O:160][C@@H:83]6[C@H:59]([OH:126])[C@@H:55]([OH:122])[C@@H:48]([OH:115])[C@@H:31]([CH2:10][OH:96])[O:139]6)[C@H:39]([CH2:18][OH:104])[O:145]5)[C@@H:37]([CH2:16][OH:102])[O:148]4)[C@H:40]([CH2:19][OH:105])[O:144]3)[C@@H:36]([CH2:15][OH:101])[O:146]2)[C@H:34]([CH2:13][OH:99])[O:141]1)=[O:106] |
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