| Properties | Image |
|---|
| MNX_ID | MNXM1560642 |
 |
| reference | vmhM:ksii_core2_pre5
vmhM:ksii_core2_pre5 |
| formula | C64H105N6O46 |
| global charge | -1 |
| mol weight | 1694.54 |
| InChIKey | WDNOYYBUAXUMHQ-YSTAMQPCSA-M |
| InChI | InChI=1S/C64H106N6O46/c1-16(79)66-31-22(84)6-64(63(99)100,115-53-30(14-78)105-59(35(40(53)90)70-20(5)83)112-52-29(13-77)108-61(46(96)43(52)93)113-48-25(9-73)103-56(101-15-21(65)55(97)98)33(38(48)88)68-18(3)81)116-54(31)47(23(85)7-71)109-60-44(94)41(91)51(27(11-75)106-60)111-58-34(69-19(4)82)39(89)49(26(10-74)104-58)114-62-45(95)42(92)50(28(12-76)107-62)110-57-32(67-17(2)80)37(87)36(86)24(8-72)102-57/h21-54,56-62,71-78,84-96H,6-15,65H2,1-5H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,97,98)(H,99,100)/p-1/t21-,22-,23+,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+,56?,57-,58?,59-,60?,61+,62?,64+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](NC(C)=O)C(O[C@@H]4[C@H](O)[C@@H](O)C(O[C@@H]([C@@H]5O[C@@](O[C@@H]6[C@@H](O)[C@H](NC(C)=O)[C@H](OC7[C@@H](CO)O[C@H](OC8[C@@H](CO)OC(OC[C@H]([NH3+])C(=O)[O-])[C@H](NC(C)=O)[C@H]8O)[C@H](O)[C@H]7O)O[C@H]6CO)(C(=O)[O-])C[C@H](O)[C@H]5NC(C)=O)[C@H](O)CO)O[C@@H]4CO)O[C@H]3CO)O[C@@H]2CO)O[C@@H](CO)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C64H106N6O46/c1-16(79)66-31-22(84)6-64(63(99)100,115-53-30(14-78)105-59(35(40(53)90)70-20(5)83)112-52-29(13-77)108-61(46(96)43(52)93)113-48-25(9-73)103-56(101-15-21(65)55(97)98)33(38(48)88)68-18(3)81)116-54(31)47(23(85)7-71)109-60-44(94)41(91)51(27(11-75)106-60)111-58-34(69-19(4)82)39(89)49(26(10-74)104-58)114-62-45(95)42(92)50(28(12-76)107-62)110-57-32(67-17(2)80)37(87)36(86)24(8-72)102-57/h21-54,56-62,71-78,84-96H,6-15,65H2,1-5H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,97,98)(H,99,100)/t21-,22-,23+,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+,56?,57-,58?,59-,60?,61+,62?,64+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]([NH:66][C@@H:31]1[C@@H:22]([OH:84])[CH2:6][C@@:64]([C:63](=[O:99])[OH:100])([O:115][C@H:53]2[C@H:30]([CH2:14][OH:78])[O:105][C@@H:59]([O:112][CH:52]3[C@@H:29]([CH2:13][OH:77])[O:108][C@H:61]([O:113][CH:48]4[C@@H:25]([CH2:9][OH:73])[O:103][CH:56]([O:101][CH2:15][C@@H:21]([C:55](=[O:97])[OH:98])[NH2:65])[C@H:33]([NH:68][C:18]([CH3:3])=[O:81])[C@H:38]4[OH:88])[C@H:46]([OH:96])[C@H:43]3[OH:93])[C@@H:35]([NH:70][C:20]([CH3:5])=[O:83])[C@@H:40]2[OH:90])[O:116][C@H:54]1[C@@H:47]([C@@H:23]([CH2:7][OH:71])[OH:85])[O:109][CH:60]1[C@H:44]([OH:94])[C@@H:41]([OH:91])[C@@H:51]([O:111][CH:58]2[C@@H:34]([NH:69][C:19]([CH3:4])=[O:82])[C@H:39]([OH:89])[C@@H:49]([O:114][CH:62]3[C@H:45]([OH:95])[C@@H:42]([OH:92])[C@@H:50]([O:110][C@H:57]4[C@@H:32]([NH:67][C:17]([CH3:2])=[O:80])[C@H:37]([OH:87])[C@@H:36]([OH:86])[C@H:24]([CH2:8][OH:72])[O:102]4)[C@@H:28]([CH2:12][OH:76])[O:107]3)[C@H:26]([CH2:10][OH:74])[O:104]2)[C@@H:27]([CH2:11][OH:75])[O:106]1)=[O:79] |
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