| Properties | Image |
|---|
| MNX_ID | MNXM523901 |
 |
| reference | slm:000486641 |
| formula | C45H79N2O21 |
| global charge | -1 |
| mol weight | 984.12 |
| InChIKey | FUPFBGBASOGSDJ-KLZYHFAGSA-M |
| InChI | InChI=1S/C45H80N2O21/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-27(52)26(47-32(55)18-5-2)24-63-42-37(59)36(58)39(31(23-50)65-42)66-43-38(60)41(35(57)30(22-49)64-43)68-45(44(61)62)20-28(53)33(46-25(3)51)40(67-45)34(56)29(54)21-48/h17,19,26-31,33-43,48-50,52-54,56-60H,4-16,18,20-24H2,1-3H3,(H,46,51)(H,47,55)(H,61,62)/p-1/b19-17+/t26-,27+,28-,29+,30+,31+,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,45-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCC |
MNX internals
| InChI (mnx) | InChI=1/C45H80N2O21/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-27(52)26(47-32(55)18-5-2)24-63-42-37(59)36(58)39(31(23-50)65-42)66-43-38(60)41(35(57)30(22-49)64-43)68-45(44(61)62)20-28(53)33(46-25(3)51)40(67-45)34(56)29(54)21-48/h17,19,26-31,33-43,48-50,52-54,56-60H,4-16,18,20-24H2,1-3H3,(H,46,51)(H,47,55)(H,61,62)/b19-17+/t26-,27+,28-,29+,30+,31+,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,45-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]/[CH:17]=[CH:19]/[C@H:27]([C@H:26]([CH2:24][O:63][C@H:42]1[C@H:37]([OH:59])[C@@H:36]([OH:58])[C@H:39]([O:66][C@H:43]2[C@H:38]([OH:60])[C@@H:41]([O:68][C@:45]3([C:44](=[O:61])[OH:62])[CH2:20][C@H:28]([OH:53])[C@@H:33]([N:46]=[C:25]([CH3:3])[OH:51])[C@H:40]([C@@H:34]([C@@H:29]([CH2:21][OH:48])[OH:54])[OH:56])[O:67]3)[C@@H:35]([OH:57])[C@@H:30]([CH2:22][OH:49])[O:64]2)[C@@H:31]([CH2:23][OH:50])[O:65]1)[N:47]=[C:32]([CH2:18][CH2:5][CH3:2])[OH:55])[OH:52] |
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