| Properties | Image |
|---|
| MNX_ID | MNXM1560647 |
 |
| reference | vmhM:ksii_core4
vmhM:ksii_core4 |
| formula | C86H140N8O70S3 |
| global charge | -2 |
| mol weight | 2502.253 |
| InChIKey | XQHNPXCJXJMXAW-DCONXVJOSA-L |
| InChI | InChI=1S/C86H142N8O70S3/c1-21(106)88-41-29(113)8-86(85(131)132,158-69-37(16-102)148-82(59(126)56(69)123)157-66-34(13-99)144-78(45(51(66)118)92-25(5)110)153-64-32(11-97)143-77(44(49(64)116)91-24(4)109)152-63-31(10-96)141-75(140-20-28(87)74(129)130)42(48(63)115)89-22(2)107)159-73(41)62(30(114)9-95)151-76-43(90-23(3)108)50(117)65(33(12-98)142-76)156-81-58(125)54(121)67(35(14-100)147-81)154-79-46(93-26(6)111)52(119)70(38(17-103)145-79)161-166(136,137)163-83-60(127)55(122)68(36(15-101)149-83)155-80-47(94-27(7)112)53(120)71(39(18-104)146-80)162-167(138,139)164-84-61(128)57(124)72(40(19-105)150-84)160-165(133,134)135/h28-73,75-84,95-105,113-128H,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,129,130)(H,131,132)(H,133,134,135)/p-2/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](OS(=O)(=O)[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/C86H142N8O70S3/c1-21(106)88-41-29(113)8-86(85(131)132,158-69-37(16-102)148-82(59(126)56(69)123)157-66-34(13-99)144-78(45(51(66)118)92-25(5)110)153-64-32(11-97)143-77(44(49(64)116)91-24(4)109)152-63-31(10-96)141-75(140-20-28(87)74(129)130)42(48(63)115)89-22(2)107)159-73(41)62(30(114)9-95)151-76-43(90-23(3)108)50(117)65(33(12-98)142-76)156-81-58(125)54(121)67(35(14-100)147-81)154-79-46(93-26(6)111)52(119)70(38(17-103)145-79)161-166(136,137)163-83-60(127)55(122)68(36(15-101)149-83)155-80-47(94-27(7)112)53(120)71(39(18-104)146-80)162-167(138,139)164-84-61(128)57(124)72(40(19-105)150-84)160-165(133,134)135/h28-73,75-84,95-105,113-128H,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,129,130)(H,131,132)(H,133,134,135)/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 (mnx) | [CH3:1][C:21]([NH:88][CH:41]1[CH:29]([OH:113])[CH2:8][C@:86]([C:85](=[O:131])[OH:132])([O:158][C@H:69]2[C@@H:37]([CH2:16][OH:102])[O:148][C@H:82]([O:157][C@H:66]3[C@H:34]([CH2:13][OH:99])[O:144][C@@H:78]([O:153][C@H:64]4[C@H:32]([CH2:11][OH:97])[O:143][C@@H:77]([O:152][C@H:63]5[C@@H:31]([CH2:10][OH:96])[O:141][CH:75]([O:140][CH2:20][C@@H:28]([C:74](=[O:129])[OH:130])[NH2:87])[C@H:42]([NH:89][C:22]([CH3:2])=[O:107])[C@H:48]5[OH:115])[C@@H:44]([NH:91][C:24]([CH3:4])=[O:109])[C@@H:49]4[OH:116])[C@@H:45]([NH:92][C:25]([CH3:5])=[O:110])[C@@H:51]3[OH:118])[C@H:59]([OH:126])[C@H:56]2[OH:123])[O:159][CH:73]1[CH:62]([CH:30]([CH2:9][OH:95])[OH:114])[O:151][C@H:76]1[C@@H:43]([NH:90][C:23]([CH3:3])=[O:108])[C@H:50]([OH:117])[C@@H:65]([O:156][C@@H:81]2[C@H:58]([OH:125])[C@@H:54]([OH:121])[C@@H:67]([O:154][C@H:79]3[C@@H:46]([NH:93][C:26]([CH3:6])=[O:111])[C@H:52]([OH:119])[C@@H:70]([O:161][S:166](=[O:136])(=[O:137])[O:163][C@@H:83]4[C@H:60]([OH:127])[C@@H:55]([OH:122])[C@@H:68]([O:155][C@H:80]5[C@@H:47]([NH:94][C:27]([CH3:7])=[O:112])[C@H:53]([OH:120])[C@@H:71]([O:162][S:167](=[O:138])(=[O:139])[O:164][C@@H:84]6[C@H:61]([OH:128])[C@@H:57]([OH:124])[C@@H:72]([O:160][S:165]([OH:133])(=[O:134])=[O:135])[C@@H:40]([CH2:19][OH:105])[O:150]6)[C@H:39]([CH2:18][OH:104])[O:146]5)[C@@H:36]([CH2:15][OH:101])[O:149]4)[C@H:38]([CH2:17][OH:103])[O:145]3)[C@@H:35]([CH2:14][OH:100])[O:147]2)[C@H:33]([CH2:12][OH:98])[O:142]1)=[O:106] |
|