| Properties | Image |
|---|
| MNX_ID | MNXM1560653 |
 |
| reference | vmhM:ksii_core4_pre5
vmhM:ksii_core4_pre5 |
| formula | C66H108N7O46 |
| global charge | -1 |
| mol weight | 1735.593 |
| InChIKey | IWCPFHFQNACLRM-KXIDJSNESA-M |
| InChI | InChI=1S/C66H109N7O46/c1-17(82)68-33-24(88)7-66(65(102)103,119-56(33)49(25(89)8-74)112-60-36(71-20(4)85)43(94)52(29(12-78)107-60)116-63-47(98)45(96)54(31(14-80)110-63)115-59-34(69-18(2)83)40(91)39(90)26(9-75)105-59)118-55-32(15-81)111-64(48(99)46(55)97)117-53-30(13-79)109-62(38(44(53)95)73-22(6)87)114-51-28(11-77)108-61(37(42(51)93)72-21(5)86)113-50-27(10-76)106-58(104-16-23(67)57(100)101)35(41(50)92)70-19(3)84/h23-56,58-64,74-81,88-99H,7-16,67H2,1-6H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,100,101)(H,102,103)/p-1/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](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/C66H109N7O46/c1-17(82)68-33-24(88)7-66(65(102)103,119-56(33)49(25(89)8-74)112-60-36(71-20(4)85)43(94)52(29(12-78)107-60)116-63-47(98)45(96)54(31(14-80)110-63)115-59-34(69-18(2)83)40(91)39(90)26(9-75)105-59)118-55-32(15-81)111-64(48(99)46(55)97)117-53-30(13-79)109-62(38(44(53)95)73-22(6)87)114-51-28(11-77)108-61(37(42(51)93)72-21(5)86)113-50-27(10-76)106-58(104-16-23(67)57(100)101)35(41(50)92)70-19(3)84/h23-56,58-64,74-81,88-99H,7-16,67H2,1-6H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,100,101)(H,102,103)/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:102])[OH:103])([O:118][C@H:55]2[C@@H:32]([CH2:15][OH:81])[O:111][C@H:64]([O:117][C@H:53]3[C@H:30]([CH2:13][OH:79])[O:109][C@@H:62]([O:114][C@H:51]4[C@H:28]([CH2:11][OH:77])[O:108][C@@H:61]([O:113][C@H:50]5[C@@H:27]([CH2:10][OH:76])[O:106][CH:58]([O:104][CH2:16][C@@H:23]([C:57](=[O:100])[OH:101])[NH2:67])[C@H:35]([NH:70][C:19]([CH3:3])=[O:84])[C@H:41]5[OH:92])[C@@H:37]([NH:72][C:21]([CH3:5])=[O:86])[C@@H:42]4[OH:93])[C@@H:38]([NH:73][C:22]([CH3:6])=[O:87])[C@@H:44]3[OH:95])[C@H:48]([OH:99])[C@H:46]2[OH:97])[O:119][CH:56]1[CH:49]([CH:25]([CH2:8][OH:74])[OH:89])[O:112][C@H:60]1[C@@H:36]([NH:71][C:20]([CH3:4])=[O:85])[C@H:43]([OH:94])[C@@H:52]([O:116][C@@H:63]2[C@H:47]([OH:98])[C@@H:45]([OH:96])[C@@H:54]([O:115][C@H:59]3[C@@H:34]([NH:69][C:18]([CH3:2])=[O:83])[C@H:40]([OH:91])[C@@H:39]([OH:90])[C@H:26]([CH2:9][OH:75])[O:105]3)[C@@H:31]([CH2:14][OH:80])[O:110]2)[C@H:29]([CH2:12][OH:78])[O:107]1)=[O:82] |
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