| Properties | Image |
|---|
| MNX_ID | MNXM1131316 |
 |
| reference | lipidmapsM:LMPR0106150043 |
| formula | C48H76O19 |
| global charge | 0 |
| mol weight | 957.117 |
| InChIKey | VYHYYPSTYRXLPO-BFHXCZLFSA-N |
| InChI | InChI=1S/C48H76O19/c1-21-37(66-39-34(56)31(53)29(51)24(19-49)63-39)33(55)36(58)38(62-21)65-28-11-12-45(6)26(44(28,4)5)10-13-46(7)27(45)9-8-22-23-18-43(2,3)14-15-47(23,16-17-48(22,46)41(59)60)42(61)67-40-35(57)32(54)30(52)25(20-50)64-40/h8,21,23-40,49-58H,9-20H2,1-7H3,(H,59,60)/t21-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,45+,46-,47+,48-/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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C48H76O19/c1-21-37(66-39-34(56)31(53)29(51)24(19-49)63-39)33(55)36(58)38(62-21)65-28-11-12-45(6)26(44(28,4)5)10-13-46(7)27(45)9-8-22-23-18-43(2,3)14-15-47(23,16-17-48(22,46)41(59)60)42(61)67-40-35(57)32(54)30(52)25(20-50)64-40/h8,21,23-40,49-58H,9-20H2,1-7H3,(H,59,60)/t21-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,45+,46-,47+,48-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:21]1[C@H:37]([O:66][C@H:39]2[C@H:34]([OH:56])[C@@H:31]([OH:53])[C@H:29]([OH:51])[C@@H:24]([CH2:19][OH:49])[O:63]2)[C@H:33]([OH:55])[C@@H:36]([OH:58])[C@H:38]([O:65][C@H:28]2[CH2:11][CH2:12][C@@:45]3([CH3:6])[C@@H:26]([CH2:10][CH2:13][C@:46]4([CH3:7])[C@@H:27]3[CH2:9][CH:8]=[C:22]3[C@@H:23]5[CH2:18][C:43]([CH3:2])([CH3:3])[CH2:14][CH2:15][C@:47]5([C:42](=[O:61])[O:67][C@H:40]5[C@H:35]([OH:57])[C@@H:32]([OH:54])[C@H:30]([OH:52])[C@@H:25]([CH2:20][OH:50])[O:64]5)[CH2:16][CH2:17][C@:48]34[C:41](=[O:59])[OH:60])[C:44]2([CH3:4])[CH3:5])[O:62]1 |
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