| Properties | Image |
|---|
| MNX_ID | MNXM1131318 |
 |
| reference | lipidmapsM:LMPR0106150045 |
| formula | C42H68O15 |
| global charge | 0 |
| mol weight | 812.991 |
| InChIKey | LJQIHQMJTOBXBU-ABTLAUNOSA-N |
| InChI | InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(30(50)28(48)24(18-44)55-35)56-34-31(51)29(49)27(47)23(17-43)54-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(52)39(4,19-45)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39+,40+,41+,42-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(30(50)28(48)24(18-44)55-35)56-34-31(51)29(49)27(47)23(17-43)54-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(52)39(4,19-45)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39+,40+,41+,42-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:37]1([CH3:2])[CH2:11][CH2:13][C@:42]2([C:36](=[O:53])[O:57][C@H:35]3[C@H:32]([O:56][C@H:34]4[C@H:31]([OH:51])[C@@H:29]([OH:49])[C@H:27]([OH:47])[C@@H:23]([CH2:17][OH:43])[O:54]4)[C@@H:30]([OH:50])[C@H:28]([OH:48])[C@@H:24]([CH2:18][OH:44])[O:55]3)[CH2:14][CH2:12][C@:40]3([CH3:5])[C:20](=[CH:7][CH2:8][C@@H:26]4[C@@:38]5([CH3:3])[CH2:16][C@@H:22]([OH:46])[C@H:33]([OH:52])[C@:39]([CH3:4])([CH2:19][OH:45])[C@@H:25]5[CH2:9][CH2:10][C@:41]43[CH3:6])[C@@H:21]2[CH2:15]1 |
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