| Properties | Image |
|---|
| MNX_ID | MNXM60908 |
 |
| reference | keggD:D04830 |
| formula | C47H83NO17 |
| global charge | 0 |
| mol weight | 934.171 |
| InChIKey | WQGJEAMPBSZCIF-HKSLRPGUSA-N |
| InChI | InChI=1S/C47H80O17.H3N/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50;/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50);1H3/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+;/m0./s1 |
| SMILES | CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C.N |
MNX internals
| InChI (mnx) | InChI=1/C47H80O17.H3N/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50;/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50);1H3/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:23]1[CH2:18][C@@H:24]([CH3:2])[C@@:45]([CH3:9])([OH:51])[O:61][C@@H:36]1[C@H:31]1[CH2:19][C@H:32]([O:58][C@@H:35]2[CH2:20][C@H:30]([O:53][CH3:10])[C@@H:40]([O:55][CH3:12])[C@H:28]([CH3:6])[O:57]2)[C@H:42]([C@:44]2([CH3:8])[CH2:15][CH2:14][C@H:33]([C@:43]3([CH3:7])[CH2:16][CH2:17][C@:46]4([CH2:21][C@H:29]([OH:48])[C@@H:25]([CH3:3])[C@@H:37]([C@@H:26]([CH3:4])[C@H:38]5[C@H:41]([O:56][CH3:13])[C@@H:39]([O:54][CH3:11])[C@H:27]([CH3:5])[C@:47]([CH2:22][C:34](=[O:49])[OH:50])([OH:52])[O:63]5)[O:62]4)[O:64]3)[O:60]2)[O:59]1.[NH3:65] |
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