| Properties | Image |
|---|
| MNX_ID | MNXM150700 |
 |
| reference | lipidmapsM:LMST01010370 |
| formula | C55H98O7 |
| global charge | 0 |
| mol weight | 871.382 |
| InChIKey | NVDTXJPPHULIAQ-BTXWCGSSSA-N |
| InChI | InChI=1S/C55H98O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h30,40-41,43-48,50-53,57-59H,7-29,31-39H2,1-6H3/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C55H98O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h30,40-41,43-48,50-53,57-59H,7-29,31-39H2,1-6H3/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:29][C:49](=[O:56])[O:60][CH2:39][C@@H:48]1[C@@H:50]([OH:57])[C@H:51]([OH:58])[C@@H:52]([OH:59])[C@H:53]([O:61][C@H:43]2[CH2:34][CH2:36][C@@:54]3([CH3:5])[C:42](=[CH:30][CH2:31][C@H:44]4[C@@H:46]5[CH2:33][CH2:32][C@H:45]([C@H:41]([CH3:4])[CH2:28][CH2:26][CH2:27][CH:40]([CH3:2])[CH3:3])[C@@:55]5([CH3:6])[CH2:37][CH2:35][C@@H:47]43)[CH2:38]2)[O:62]1 |
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