| Properties | Image |
|---|
| MNX_ID | MNXM1560657 |
 |
| reference | vmhM:ksii_core4_pre9
vmhM:ksii_core4_pre9 |
| formula | C80H130N8O62S2 |
| global charge | -2 |
| mol weight | 2260.048 |
| InChIKey | PRSCDZHMYUYBTP-HXOZAPEHSA-L |
| InChI | InChI=1S/C80H132N8O62S2/c1-20(99)82-39-28(106)8-80(79(122)123,146-65-36(16-96)137-77(56(118)54(65)116)145-62-33(13-93)133-73(43(49(62)111)86-24(5)103)141-60-31(11-91)132-72(42(47(60)109)85-23(4)102)140-59-30(10-90)130-70(129-19-27(81)69(120)121)40(46(59)108)83-21(2)100)147-68(39)58(29(107)9-89)139-71-41(84-22(3)101)48(110)61(32(12-92)131-71)144-76-55(117)52(114)63(34(14-94)136-76)142-75-45(88-26(7)105)51(113)67(38(18-98)135-75)149-152(127,128)150-78-57(119)53(115)64(35(15-95)138-78)143-74-44(87-25(6)104)50(112)66(37(17-97)134-74)148-151(124,125)126/h27-68,70-78,89-98,106-119H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,120,121)(H,122,123)(H,124,125,126)/p-2/t27-,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?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/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](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/C80H132N8O62S2/c1-20(99)82-39-28(106)8-80(79(122)123,146-65-36(16-96)137-77(56(118)54(65)116)145-62-33(13-93)133-73(43(49(62)111)86-24(5)103)141-60-31(11-91)132-72(42(47(60)109)85-23(4)102)140-59-30(10-90)130-70(129-19-27(81)69(120)121)40(46(59)108)83-21(2)100)147-68(39)58(29(107)9-89)139-71-41(84-22(3)101)48(110)61(32(12-92)131-71)144-76-55(117)52(114)63(34(14-94)136-76)142-75-45(88-26(7)105)51(113)67(38(18-98)135-75)149-152(127,128)150-78-57(119)53(115)64(35(15-95)138-78)143-74-44(87-25(6)104)50(112)66(37(17-97)134-74)148-151(124,125)126/h27-68,70-78,89-98,106-119H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,120,121)(H,122,123)(H,124,125,126)/t27-,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?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:20]([NH:82][CH:39]1[CH:28]([OH:106])[CH2:8][C@:80]([C:79](=[O:122])[OH:123])([O:146][C@H:65]2[C@@H:36]([CH2:16][OH:96])[O:137][C@H:77]([O:145][C@H:62]3[C@H:33]([CH2:13][OH:93])[O:133][C@@H:73]([O:141][C@H:60]4[C@H:31]([CH2:11][OH:91])[O:132][C@@H:72]([O:140][C@H:59]5[C@@H:30]([CH2:10][OH:90])[O:130][CH:70]([O:129][CH2:19][C@@H:27]([C:69](=[O:120])[OH:121])[NH2:81])[C@H:40]([NH:83][C:21]([CH3:2])=[O:100])[C@H:46]5[OH:108])[C@@H:42]([NH:85][C:23]([CH3:4])=[O:102])[C@@H:47]4[OH:109])[C@@H:43]([NH:86][C:24]([CH3:5])=[O:103])[C@@H:49]3[OH:111])[C@H:56]([OH:118])[C@H:54]2[OH:116])[O:147][CH:68]1[CH:58]([CH:29]([CH2:9][OH:89])[OH:107])[O:139][C@H:71]1[C@@H:41]([NH:84][C:22]([CH3:3])=[O:101])[C@H:48]([OH:110])[C@@H:61]([O:144][C@@H:76]2[C@H:55]([OH:117])[C@@H:52]([OH:114])[C@@H:63]([O:142][C@H:75]3[C@@H:45]([NH:88][C:26]([CH3:7])=[O:105])[C@H:51]([OH:113])[C@@H:67]([O:149][S:152](=[O:127])(=[O:128])[O:150][C@@H:78]4[C@H:57]([OH:119])[C@@H:53]([OH:115])[C@@H:64]([O:143][C@H:74]5[C@@H:44]([NH:87][C:25]([CH3:6])=[O:104])[C@H:50]([OH:112])[C@@H:66]([O:148][S:151]([OH:124])(=[O:125])=[O:126])[C@H:37]([CH2:17][OH:97])[O:134]5)[C@@H:35]([CH2:15][OH:95])[O:138]4)[C@H:38]([CH2:18][OH:98])[O:135]3)[C@@H:34]([CH2:14][OH:94])[O:136]2)[C@H:32]([CH2:12][OH:92])[O:131]1)=[O:99] |
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