| Properties | Image |
|---|
| MNX_ID | MNXM1100616 |
 |
| reference | chebi:195211 |
| formula | C40H62N8O21 |
| global charge | -2 |
| mol weight | 990.971 |
| InChIKey | XHMAKYORQAVSPY-WSLAIONWSA-L |
| InChI | InChI=1S/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p-2/t14-,15+,16-,17-,20-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39-,40+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/t14-,15+,16-,17-,20-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39-,40+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:14]([C:32](=[N:44][C@H:16]([CH3:3])[C:36](=[O:59])[OH:60])[OH:55])[N:43]=[C:35]([C@H:21]([CH2:9][CH2:7][CH2:8][C@H:20]([C:37](=[O:61])[OH:62])[NH2:41])[N:47]=[C:25]([CH2:11][CH2:10][C@H:22]([C:38](=[O:63])[OH:64])[N:48]=[C:33]([C@H:15]([CH3:2])[N:42]=[C:34]([C@@H:17]([CH3:4])[O:66][C@@H:31]1[C@@H:27]([N:46]=[C:19]([CH3:6])[OH:51])[C@@H:39]2[O:65][CH2:13][C@H:24]([C@H:30]1[O:69][C@H:40]1[C@H:26]([N:45]=[C:18]([CH3:5])[OH:50])[C@@H:29]([OH:54])[C@H:28]([OH:53])[C@@H:23]([CH2:12][OH:49])[O:67]1)[O:68]2)[OH:57])[OH:56])[OH:52])[OH:58] |
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