| Properties | Image |
|---|
| MNX_ID | MNXM25741 |
 |
| reference | lipidmapsM:LMST01080084 |
| formula | C55H88O27 |
| global charge | 0 |
| mol weight | 1181.282 |
| InChIKey | VRHRSSKYXDMEDI-LBUHHRECSA-N |
| InChI | InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/m1/s1 |
| SMILES | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C |
MNX internals
| InChI (mnx) | InChI=1/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:20]1[CH2:7][CH2:10][C@@:55]2([C@@H:21]([CH3:2])[C@H:34]3[C@H:29]([CH2:12][C@H:26]4[C@@H:24]5[CH2:6][CH2:5][C@H:22]6[CH2:11][C@@H:23]([O:74][C@H:50]7[C@H:42]([OH:69])[C@@H:39]([OH:66])[C@@H:44]([O:78][C@H:52]8[C@H:47]([O:81][C@H:51]9[C@H:43]([OH:70])[C@@H:45]([O:79][C@H:48]%10[C@H:40]([OH:67])[C@@H:35]([OH:62])[C@H:27]([OH:59])[CH2:18][O:71]%10)[C@H:37]([OH:64])[C@@H:30]([CH2:14][OH:56])[O:75]9)[C@@H:46]([O:80][C@H:49]9[C@H:41]([OH:68])[C@@H:36]([OH:63])[C@H:28]([OH:60])[CH2:19][O:72]9)[C@H:38]([OH:65])[C@@H:31]([CH2:15][OH:57])[O:76]8)[C@@H:32]([CH2:16][OH:58])[O:77]7)[CH2:8][CH2:9][C@:53]6([CH3:3])[C@H:25]5[CH2:13][C:33](=[O:61])[C@@:54]43[CH3:4])[O:82]2)[O:73][CH2:17]1 |
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