| Properties | Image |
|---|
| MNX_ID | MNXM30075 |
 |
| reference | chebi:32617 |
| formula | C40H60BNaO14 |
| global charge | 0 |
| mol weight | 798.708 |
| InChIKey | GEIYDRPAWIMINR-ZDKANEFWSA-N |
| InChI | InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1 |
| SMILES | C[C@@H]1CC[C@@H]2O[C@]13O[B-]14O[C@H]3C(=O)O[C@H]3C[C@@H](/C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@@H](C)[C@](O5)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](/C=C/C[C@@H](O)C2(C)C)O[C@@H]1C)O[C@@H]3C.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:21]1[CH2:15][CH2:17][C@H:31]2[C:37]([CH3:5])([CH3:6])[C@H:29]([OH:42])[CH2:13]/[CH:9]=[CH:11]/[C@@H:26]3[CH2:20][C@@H:28]([C@@H:24]([CH3:4])[O:47]3)[O:49][C:36](=[O:45])[C@H:34]3[C@:40]45[C@H:22]([CH3:2])[CH2:16][CH2:18][C@@H:32]([C:38]([CH3:7])([CH3:8])[C@H:30]([OH:43])[CH2:14]/[CH:10]=[CH:12]/[C@@H:25]6[CH2:19][C@@H:27]([C@@H:23]([CH3:3])[O:46]6)[O:48][C:35](=[O:44])[C@H:33]6[C@@:39]1([O:50]2)[O:54][B-:41]([O:52]6)([O:53]3)[O:55]4)[O:51]5.[Na+:56] |
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