| Properties | Image |
|---|
| MNX_ID | MNXM1131315 |
 |
| reference | lipidmapsM:LMPR0106150042 |
| formula | C42H66O14 |
| global charge | 0 |
| mol weight | 794.976 |
| InChIKey | ZCBRYYRPNSHPER-ZPHZKFDTSA-N |
| InChI | InChI=1S/C42H66O14/c1-20-27(44)29(46)31(48)33(53-20)55-26-11-12-39(6)24(38(26,4)5)10-13-40(7)25(39)9-8-21-22-18-37(2,3)14-15-41(22,16-17-42(21,40)35(50)51)36(52)56-34-32(49)30(47)28(45)23(19-43)54-34/h8,20,22-34,43-49H,9-19H2,1-7H3,(H,50,51)/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,39+,40-,41+,42-/m1/s1 |
| SMILES | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C(=O)O)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H66O14/c1-20-27(44)29(46)31(48)33(53-20)55-26-11-12-39(6)24(38(26,4)5)10-13-40(7)25(39)9-8-21-22-18-37(2,3)14-15-41(22,16-17-42(21,40)35(50)51)36(52)56-34-32(49)30(47)28(45)23(19-43)54-34/h8,20,22-34,43-49H,9-19H2,1-7H3,(H,50,51)/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,39+,40-,41+,42-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:20]1[C@H:27]([OH:44])[C@H:29]([OH:46])[C@@H:31]([OH:48])[C@H:33]([O:55][C@H:26]2[CH2:11][CH2:12][C@@:39]3([CH3:6])[C@@H:24]([CH2:10][CH2:13][C@:40]4([CH3:7])[C@@H:25]3[CH2:9][CH:8]=[C:21]3[C@@H:22]5[CH2:18][C:37]([CH3:2])([CH3:3])[CH2:14][CH2:15][C@:41]5([C:36](=[O:52])[O:56][C@H:34]5[C@H:32]([OH:49])[C@@H:30]([OH:47])[C@H:28]([OH:45])[C@@H:23]([CH2:19][OH:43])[O:54]5)[CH2:16][CH2:17][C@:42]34[C:35](=[O:50])[OH:51])[C:38]2([CH3:4])[CH3:5])[O:53]1 |
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