| Properties | Image |
|---|
| MNX_ID | MNXM1560651 |
 |
| reference | vmhM:ksii_core4_pre3
vmhM:ksii_core4_pre3 |
| formula | C52H85N6O36 |
| global charge | -1 |
| mol weight | 1370.258 |
| InChIKey | VTHMJPYPKVEVGE-JXKSDKAVSA-M |
| InChI | InChI=1S/C52H86N6O36/c1-14(65)54-27-20(70)6-52(51(81)82,94-44(27)39(21(71)7-59)89-47-28(55-15(2)66)33(73)32(72)22(8-60)84-47)93-43-26(12-64)88-50(38(78)37(43)77)92-42-25(11-63)87-49(31(36(42)76)58-18(5)69)91-41-24(10-62)86-48(30(35(41)75)57-17(4)68)90-40-23(9-61)85-46(83-13-19(53)45(79)80)29(34(40)74)56-16(3)67/h19-44,46-50,59-64,70-78H,6-13,53H2,1-5H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,79,80)(H,81,82)/p-1/t19-,20?,21?,22-,23+,24-,25-,26+,27?,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39?,40-,41-,42-,43-,44?,46?,47-,48-,49-,50+,52-/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](O)[C@@H]1NC(C)=O)C(O)CO |
MNX internals
| InChI (mnx) | InChI=1/C52H86N6O36/c1-14(65)54-27-20(70)6-52(51(81)82,94-44(27)39(21(71)7-59)89-47-28(55-15(2)66)33(73)32(72)22(8-60)84-47)93-43-26(12-64)88-50(38(78)37(43)77)92-42-25(11-63)87-49(31(36(42)76)58-18(5)69)91-41-24(10-62)86-48(30(35(41)75)57-17(4)68)90-40-23(9-61)85-46(83-13-19(53)45(79)80)29(34(40)74)56-16(3)67/h19-44,46-50,59-64,70-78H,6-13,53H2,1-5H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,79,80)(H,81,82)/t19-,20?,21?,22-,23+,24-,25-,26+,27?,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39?,40-,41-,42-,43-,44?,46?,47-,48-,49-,50+,52-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:14]([NH:54][CH:27]1[CH:20]([OH:70])[CH2:6][C@:52]([C:51](=[O:81])[OH:82])([O:93][C@H:43]2[C@@H:26]([CH2:12][OH:64])[O:88][C@H:50]([O:92][C@H:42]3[C@H:25]([CH2:11][OH:63])[O:87][C@@H:49]([O:91][C@H:41]4[C@H:24]([CH2:10][OH:62])[O:86][C@@H:48]([O:90][C@H:40]5[C@@H:23]([CH2:9][OH:61])[O:85][CH:46]([O:83][CH2:13][C@@H:19]([C:45](=[O:79])[OH:80])[NH2:53])[C@H:29]([NH:56][C:16]([CH3:3])=[O:67])[C@H:34]5[OH:74])[C@@H:30]([NH:57][C:17]([CH3:4])=[O:68])[C@@H:35]4[OH:75])[C@@H:31]([NH:58][C:18]([CH3:5])=[O:69])[C@@H:36]3[OH:76])[C@H:38]([OH:78])[C@H:37]2[OH:77])[O:94][CH:44]1[CH:39]([CH:21]([CH2:7][OH:59])[OH:71])[O:89][C@H:47]1[C@@H:28]([NH:55][C:15]([CH3:2])=[O:66])[C@H:33]([OH:73])[C@@H:32]([OH:72])[C@H:22]([CH2:8][OH:60])[O:84]1)=[O:65] |
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