| Properties | Image |
|---|
| MNX_ID | MNXM1560643 |
 |
| reference | vmhM:ksii_core2_pre6
vmhM:ksii_core2_pre6 |
| formula | C64H104N6O49S |
| global charge | -2 |
| mol weight | 1773.596 |
| InChIKey | RYIXWNUINJMHAF-YKUVNZDUSA-L |
| InChI | InChI=1S/C64H106N6O49S/c1-16(79)66-31-22(84)6-64(63(98)99,117-52-29(13-77)106-58(34(38(52)88)69-19(4)82)113-50-27(11-75)109-61(44(94)41(50)91)115-47-24(8-72)104-56(103-15-21(65)55(96)97)32(36(47)86)67-17(2)80)118-54(31)46(23(85)7-71)111-60-43(93)40(90)49(26(10-74)108-60)112-57-33(68-18(3)81)37(87)48(25(9-73)105-57)116-62-45(95)42(92)51(28(12-76)110-62)114-59-35(70-20(5)83)39(89)53(30(14-78)107-59)119-120(100,101)102/h21-54,56-62,71-78,84-95H,6-15,65H2,1-5H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,96,97)(H,98,99)(H,100,101,102)/p-2/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](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](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/C64H106N6O49S/c1-16(79)66-31-22(84)6-64(63(98)99,117-52-29(13-77)106-58(34(38(52)88)69-19(4)82)113-50-27(11-75)109-61(44(94)41(50)91)115-47-24(8-72)104-56(103-15-21(65)55(96)97)32(36(47)86)67-17(2)80)118-54(31)46(23(85)7-71)111-60-43(93)40(90)49(26(10-74)108-60)112-57-33(68-18(3)81)37(87)48(25(9-73)105-57)116-62-45(95)42(92)51(28(12-76)110-62)114-59-35(70-20(5)83)39(89)53(30(14-78)107-59)119-120(100,101)102/h21-54,56-62,71-78,84-95H,6-15,65H2,1-5H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,96,97)(H,98,99)(H,100,101,102)/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 |
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| SMILES (mnx) | [CH3:1][C:16]([NH:66][C@@H:31]1[C@@H:22]([OH:84])[CH2:6][C@@:64]([C:63](=[O:98])[OH:99])([O:117][C@H:52]2[C@H:29]([CH2:13][OH:77])[O:106][C@@H:58]([O:113][CH:50]3[C@@H:27]([CH2:11][OH:75])[O:109][C@H:61]([O:115][CH:47]4[C@@H:24]([CH2:8][OH:72])[O:104][CH:56]([O:103][CH2:15][C@@H:21]([C:55](=[O:96])[OH:97])[NH2:65])[C@H:32]([NH:67][C:17]([CH3:2])=[O:80])[C@H:36]4[OH:86])[C@H:44]([OH:94])[C@H:41]3[OH:91])[C@@H:34]([NH:69][C:19]([CH3:4])=[O:82])[C@@H:38]2[OH:88])[O:118][C@H:54]1[C@@H:46]([C@@H:23]([CH2:7][OH:71])[OH:85])[O:111][CH:60]1[C@H:43]([OH:93])[C@@H:40]([OH:90])[C@@H:49]([O:112][CH:57]2[C@@H:33]([NH:68][C:18]([CH3:3])=[O:81])[C@H:37]([OH:87])[C@@H:48]([O:116][CH:62]3[C@H:45]([OH:95])[C@@H:42]([OH:92])[C@@H:51]([O:114][C@H:59]4[C@@H:35]([NH:70][C:20]([CH3:5])=[O:83])[C@H:39]([OH:89])[C@@H:53]([O:119][S:120]([OH:100])(=[O:101])=[O:102])[C@H:30]([CH2:14][OH:78])[O:107]4)[C@@H:28]([CH2:12][OH:76])[O:110]3)[C@H:25]([CH2:9][OH:73])[O:105]2)[C@@H:26]([CH2:10][OH:74])[O:108]1)=[O:79] |
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