| Properties | Image |
|---|
| MNX_ID | MNXM731886 |
 |
| reference | chebi:77154 |
| formula | C53H90O22 |
| global charge | 0 |
| mol weight | 1079.281 |
| InChIKey | JDCPEKQWFDWQLI-LUQKBWBOSA-N |
| InChI | InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 |
| SMILES | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:23]([CH3:2])=[CH:10][CH2:9][CH2:14][C@@:53]([CH3:8])([C@H:24]1[CH2:11][CH2:16][C@:52]2([CH3:7])[C@@H:33]1[C@H:25]([OH:57])[CH2:18][C@@H:31]1[C@@:50]3([CH3:5])[CH2:15][CH2:13][C@H:32]([O:73][C@H:48]4[C@H:44]([O:74][C@H:46]5[C@H:42]([OH:66])[C@@H:38]([OH:62])[C@H:34]([OH:58])[C@@H:26]([CH2:19][OH:54])[O:70]5)[C@@H:40]([OH:64])[C@H:35]([OH:59])[C@@H:27]([CH2:20][OH:55])[O:71]4)[C:49]([CH3:3])([CH3:4])[C@@H:30]3[CH2:12][CH2:17][C@:51]12[CH3:6])[O:75][C@H:47]1[C@H:43]([OH:67])[C@@H:39]([OH:63])[C@H:37]([OH:61])[C@@H:29]([CH2:22][O:68][C@H:45]2[C@H:41]([OH:65])[C@@H:36]([OH:60])[C@H:28]([CH2:21][OH:56])[O:69]2)[O:72]1 |
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