| Properties | Image |
|---|
| MNX_ID | MNXM1560654 |
 |
| reference | vmhM:ksii_core4_pre6
vmhM:ksii_core4_pre6 |
| formula | C66H107N7O49S |
| global charge | -2 |
| mol weight | 1814.649 |
| InChIKey | BZNQAKIVTPUUPF-NYCLMENRSA-L |
| InChI | InChI=1S/C66H109N7O49S/c1-17(82)68-33-24(88)7-66(65(101)102,121-56(33)48(25(89)8-74)114-59-35(70-19(3)84)41(92)51(28(11-77)108-59)118-63-46(97)44(95)53(30(13-79)112-63)117-62-38(73-22(6)87)43(94)55(32(15-81)111-62)122-123(103,104)105)120-54-31(14-80)113-64(47(98)45(54)96)119-52-29(12-78)110-61(37(42(52)93)72-21(5)86)116-50-27(10-76)109-60(36(40(50)91)71-20(4)85)115-49-26(9-75)107-58(106-16-23(67)57(99)100)34(39(49)90)69-18(2)83/h23-56,58-64,74-81,88-98H,7-16,67H2,1-6H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,99,100)(H,101,102)(H,103,104,105)/p-2/t23-,24?,25?,26+,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?,58?,59-,60-,61-,62-,63+,64+,66-/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](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/C66H109N7O49S/c1-17(82)68-33-24(88)7-66(65(101)102,121-56(33)48(25(89)8-74)114-59-35(70-19(3)84)41(92)51(28(11-77)108-59)118-63-46(97)44(95)53(30(13-79)112-63)117-62-38(73-22(6)87)43(94)55(32(15-81)111-62)122-123(103,104)105)120-54-31(14-80)113-64(47(98)45(54)96)119-52-29(12-78)110-61(37(42(52)93)72-21(5)86)116-50-27(10-76)109-60(36(40(50)91)71-20(4)85)115-49-26(9-75)107-58(106-16-23(67)57(99)100)34(39(49)90)69-18(2)83/h23-56,58-64,74-81,88-98H,7-16,67H2,1-6H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,99,100)(H,101,102)(H,103,104,105)/t23-,24?,25?,26+,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?,58?,59-,60-,61-,62-,63+,64+,66-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:17]([NH:68][CH:33]1[CH:24]([OH:88])[CH2:7][C@:66]([C:65](=[O:101])[OH:102])([O:120][C@H:54]2[C@@H:31]([CH2:14][OH:80])[O:113][C@H:64]([O:119][C@H:52]3[C@H:29]([CH2:12][OH:78])[O:110][C@@H:61]([O:116][C@H:50]4[C@H:27]([CH2:10][OH:76])[O:109][C@@H:60]([O:115][C@H:49]5[C@@H:26]([CH2:9][OH:75])[O:107][CH:58]([O:106][CH2:16][C@@H:23]([C:57](=[O:99])[OH:100])[NH2:67])[C@H:34]([NH:69][C:18]([CH3:2])=[O:83])[C@H:39]5[OH:90])[C@@H:36]([NH:71][C:20]([CH3:4])=[O:85])[C@@H:40]4[OH:91])[C@@H:37]([NH:72][C:21]([CH3:5])=[O:86])[C@@H:42]3[OH:93])[C@H:47]([OH:98])[C@H:45]2[OH:96])[O:121][CH:56]1[CH:48]([CH:25]([CH2:8][OH:74])[OH:89])[O:114][C@H:59]1[C@@H:35]([NH:70][C:19]([CH3:3])=[O:84])[C@H:41]([OH:92])[C@@H:51]([O:118][C@@H:63]2[C@H:46]([OH:97])[C@@H:44]([OH:95])[C@@H:53]([O:117][C@H:62]3[C@@H:38]([NH:73][C:22]([CH3:6])=[O:87])[C@H:43]([OH:94])[C@@H:55]([O:122][S:123]([OH:103])(=[O:104])=[O:105])[C@H:32]([CH2:15][OH:81])[O:111]3)[C@@H:30]([CH2:13][OH:79])[O:112]2)[C@H:28]([CH2:11][OH:77])[O:108]1)=[O:82] |
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