| Properties | Image |
|---|
| MNX_ID | MNXM120133 |
 |
| reference | lipidmapsM:LMST01031134 |
| formula | C52H90O7 |
| global charge | 0 |
| mol weight | 827.285 |
| InChIKey | SZVZHAIFWPRDNE-GGYDOACWSA-N |
| InChI | InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=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)CC[C@@H](C)C(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/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]/[CH:15]=[CH:16]\[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:46](=[O:53])[O:57][CH2:35][C@@H:45]1[C@@H:47]([OH:54])[C@H:48]([OH:55])[C@@H:49]([OH:56])[C@H:50]([O:58][C@H:40]2[CH2:30][CH2:32][C@@:51]3([CH3:6])[C:39](=[CH:26][CH2:27][C@H:41]4[C@@H:43]5[CH2:29][CH2:28][C@H:42]([C@H:38]([CH3:5])[CH2:25][CH2:24][C@@H:37]([CH3:4])[CH:36]([CH3:2])[CH3:3])[C@@:52]5([CH3:7])[CH2:33][CH2:31][C@@H:44]43)[CH2:34]2)[O:59]1 |
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