| Properties | Image |
|---|
| MNX_ID | MNXM29090 |
 |
| reference | lipidmapsM:LMST01070008 |
| formula | C45H72O17 |
| global charge | 0 |
| mol weight | 885.054 |
| InChIKey | BCJUWEDZWVPSML-YRAVHJRXSA-N |
| InChI | InChI=1S/C45H72O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,28-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 |
| SMILES | CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C45H72O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,28-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:19]([CH2:6][CH2:9][C:27]1=[C:20]([CH3:2])[C@H:31]2[C@H:28]([CH2:15][C@H:26]3[C@@H:24]4[CH2:8][CH:7]=[C:22]5[CH2:14][C@@H:23]([O:58][C@H:43]6[C@H:40]([O:62][C@H:42]7[C@H:39]([OH:55])[C@H:35]([OH:51])[C@@H:32]([OH:48])[C@H:21]([CH3:3])[O:57]7)[C@@H:37]([OH:53])[C@H:34]([OH:50])[C@@H:30]([CH2:17][OH:47])[O:61]6)[CH2:10][CH2:12][C@:44]5([CH3:4])[C@H:25]4[CH2:11][CH2:13][C@@:45]32[CH3:5])[O:59]1)[CH2:18][O:56][C@H:41]1[C@H:38]([OH:54])[C@@H:36]([OH:52])[C@H:33]([OH:49])[C@@H:29]([CH2:16][OH:46])[O:60]1 |
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