| Properties | Image |
|---|
| MNX_ID | MNXM1197238 |
 |
| reference | chebi:206749 |
| formula | C44H68BO14 |
| global charge | -1 |
| mol weight | 831.826 |
| InChIKey | BGRNGNLBUCICNR-RJJDCBJOSA-N |
| InChI | InChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1 |
| SMILES | CC[C@H]1C/C=C\CC[C@H](O)CC(=O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)C(=O)C[C@@H](O)CC/C=C\C[C@H](CC)OC(=O)C3O2)O4 |
MNX internals
| InChI (mnx) | InChI=1/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][C@H:31]1[CH2:19]/[CH:15]=[CH:11]\[CH2:13][CH2:17][C@H:29]([OH:46])[CH2:25][C:33](=[O:48])[C:42]([CH3:7])([CH3:8])[C@@H:36]2[CH2:24][CH2:22][C@@H:28]([CH3:4])[C@:44]3([CH:38]4[C:40](=[O:51])[O:53][C@@H:32]([CH2:10][CH3:2])[CH2:20]/[CH:16]=[CH:12]\[CH2:14][CH2:18][C@H:30]([OH:47])[CH2:26][C:34](=[O:49])[C:41]([CH3:5])([CH3:6])[C@@H:35]5[CH2:23][CH2:21][C@@H:27]([CH3:3])[C@:43]6([CH:37]([C:39](=[O:50])[O:52]1)[O:56][B-:45]([O:57]4)([O:58]6)[O:59]3)[O:54]5)[O:55]2 |
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