| Properties | Image |
|---|
| MNX_ID | MNXM1560639 |
 |
| reference | vmhM:ksii_core2_pre2
vmhM:ksii_core2_pre2 |
| formula | C42H68N4O31 |
| global charge | -2 |
| mol weight | 1125.003 |
| InChIKey | NKNWSUJEQUFRSB-ZLUBGLPXSA-L |
| InChI | InChI=1S/C42H70N4O31/c1-11(52)44-21-15(55)4-42(41(66)67,77-35(21)31(16(56)5-47)73-39-29(62)27(60)24(57)17(6-48)69-39)76-34-20(9-51)71-38(23(26(34)59)46-13(3)54)74-33-19(8-50)72-40(30(63)28(33)61)75-32-18(7-49)70-37(68-10-14(43)36(64)65)22(25(32)58)45-12(2)53/h14-35,37-40,47-51,55-63H,4-10,43H2,1-3H3,(H,44,52)(H,45,53)(H,46,54)(H,64,65)(H,66,67)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32?,33?,34-,35+,37?,38-,39?,40+,42+/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](N)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](O)[C@H](O)[C@H]3O)[C@H](O)CO)O2)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H70N4O31/c1-11(52)44-21-15(55)4-42(41(66)67,77-35(21)31(16(56)5-47)73-39-29(62)27(60)24(57)17(6-48)69-39)76-34-20(9-51)71-38(23(26(34)59)46-13(3)54)74-33-19(8-50)72-40(30(63)28(33)61)75-32-18(7-49)70-37(68-10-14(43)36(64)65)22(25(32)58)45-12(2)53/h14-35,37-40,47-51,55-63H,4-10,43H2,1-3H3,(H,44,52)(H,45,53)(H,46,54)(H,64,65)(H,66,67)/t14-,15-,16+,17+,18+,19+,20-,21+,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32?,33?,34-,35+,37?,38-,39?,40+,42+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11]([NH:44][C@@H:21]1[C@@H:15]([OH:55])[CH2:4][C@@:42]([C:41](=[O:66])[OH:67])([O:76][C@H:34]2[C@H:20]([CH2:9][OH:51])[O:71][C@@H:38]([O:74][CH:33]3[C@@H:19]([CH2:8][OH:50])[O:72][C@H:40]([O:75][CH:32]4[C@@H:18]([CH2:7][OH:49])[O:70][CH:37]([O:68][CH2:10][C@@H:14]([C:36](=[O:64])[OH:65])[NH2:43])[C@H:22]([NH:45][C:12]([CH3:2])=[O:53])[C@H:25]4[OH:58])[C@H:30]([OH:63])[C@H:28]3[OH:61])[C@@H:23]([NH:46][C:13]([CH3:3])=[O:54])[C@@H:26]2[OH:59])[O:77][C@H:35]1[C@@H:31]([C@@H:16]([CH2:5][OH:47])[OH:56])[O:73][CH:39]1[C@H:29]([OH:62])[C@@H:27]([OH:60])[C@@H:24]([OH:57])[C@@H:17]([CH2:6][OH:48])[O:69]1)=[O:52] |
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