| Properties | Image |
|---|
| MNX_ID | MNXM1560636 |
 |
| reference | vmhM:ksii_core2
vmhM:ksii_core2 |
| formula | C84H137N7O70S3 |
| global charge | -2 |
| mol weight | 2461.2 |
| InChIKey | KZIRYEGWHBWOCR-RISNUOMVSA-L |
| InChI | InChI=1S/C84H139N7O70S3/c1-20(103)86-39-27(109)7-84(83(128)129,155-67-35(15-99)140-75(42(47(67)113)89-23(4)106)150-64-32(12-96)144-79(56(122)51(64)117)153-61-29(9-93)138-73(137-19-26(85)72(126)127)40(45(61)111)87-21(2)104)156-71(39)60(28(110)8-92)148-78-55(121)50(116)63(31(11-95)143-78)149-74-41(88-22(3)105)46(112)62(30(10-94)139-74)154-80-57(123)52(118)65(33(13-97)145-80)151-76-43(90-24(5)107)48(114)68(36(16-100)141-76)158-163(133,134)160-81-58(124)53(119)66(34(14-98)146-81)152-77-44(91-25(6)108)49(115)69(37(17-101)142-77)159-164(135,136)161-82-59(125)54(120)70(38(18-102)147-82)157-162(130,131)132/h26-71,73-82,92-102,109-125H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,126,127)(H,128,129)(H,130,131,132)/p-2/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](OS(=O)(=O)[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/C84H139N7O70S3/c1-20(103)86-39-27(109)7-84(83(128)129,155-67-35(15-99)140-75(42(47(67)113)89-23(4)106)150-64-32(12-96)144-79(56(122)51(64)117)153-61-29(9-93)138-73(137-19-26(85)72(126)127)40(45(61)111)87-21(2)104)156-71(39)60(28(110)8-92)148-78-55(121)50(116)63(31(11-95)143-78)149-74-41(88-22(3)105)46(112)62(30(10-94)139-74)154-80-57(123)52(118)65(33(13-97)145-80)151-76-43(90-24(5)107)48(114)68(36(16-100)141-76)158-163(133,134)160-81-58(124)53(119)66(34(14-98)146-81)152-77-44(91-25(6)108)49(115)69(37(17-101)142-77)159-164(135,136)161-82-59(125)54(120)70(38(18-102)147-82)157-162(130,131)132/h26-71,73-82,92-102,109-125H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,126,127)(H,128,129)(H,130,131,132)/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:128])[OH:129])([O:155][C@H:67]2[C@H:35]([CH2:15][OH:99])[O:140][C@@H:75]([O:150][CH:64]3[C@@H:32]([CH2:12][OH:96])[O:144][C@H:79]([O:153][CH:61]4[C@@H:29]([CH2:9][OH:93])[O:138][CH:73]([O:137][CH2:19][C@@H:26]([C:72](=[O:126])[OH:127])[NH2:85])[C@H:40]([NH:87][C:21]([CH3:2])=[O:104])[C@H:45]4[OH:111])[C@H:56]([OH:122])[C@H:51]3[OH:117])[C@@H:42]([NH:89][C:23]([CH3:4])=[O:106])[C@@H:47]2[OH:113])[O:156][C@H:71]1[C@@H:60]([C@@H:28]([CH2:8][OH:92])[OH:110])[O:148][CH:78]1[C@H:55]([OH:121])[C@@H:50]([OH:116])[C@@H:63]([O:149][CH:74]2[C@@H:41]([NH:88][C:22]([CH3:3])=[O:105])[C@H:46]([OH:112])[C@@H:62]([O:154][CH:80]3[C@H:57]([OH:123])[C@@H:52]([OH:118])[C@@H:65]([O:151][C@H:76]4[C@@H:43]([NH:90][C:24]([CH3:5])=[O:107])[C@H:48]([OH:114])[C@@H:68]([O:158][S:163](=[O:133])(=[O:134])[O:160][C@@H:81]5[C@H:58]([OH:124])[C@@H:53]([OH:119])[C@@H:66]([O:152][C@H:77]6[C@@H:44]([NH:91][C:25]([CH3:6])=[O:108])[C@H:49]([OH:115])[C@@H:69]([O:159][S:164](=[O:135])(=[O:136])[O:161][C@@H:82]7[C@H:59]([OH:125])[C@@H:54]([OH:120])[C@@H:70]([O:157][S:162]([OH:130])(=[O:131])=[O:132])[C@@H:38]([CH2:18][OH:102])[O:147]7)[C@H:37]([CH2:17][OH:101])[O:142]6)[C@@H:34]([CH2:14][OH:98])[O:146]5)[C@H:36]([CH2:16][OH:100])[O:141]4)[C@@H:33]([CH2:13][OH:97])[O:145]3)[C@H:30]([CH2:10][OH:94])[O:139]2)[C@@H:31]([CH2:11][OH:95])[O:143]1)=[O:103] |
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