| Properties | Image |
|---|
| MNX_ID | MNXM25453 |
 |
| reference | lipidmapsM:LMFA13010008 |
| formula | C54H104O9 |
| global charge | 0 |
| mol weight | 897.417 |
| InChIKey | NRUHQLRIRJUBOH-DIUQOAJDSA-N |
| InChI | InChI=1S/C54H104O9/c1-4-7-10-13-16-19-22-23-24-25-26-29-30-33-36-39-42-47(62-50(56)44-41-38-35-32-28-21-18-15-12-9-6-3)45-61-54-53(59)52(58)51(57)48(63-54)46-60-49(55)43-40-37-34-31-27-20-17-14-11-8-5-2/h47-48,51-54,57-59H,4-46H2,1-3H3/t47?,48-,51-,52+,53-,54+/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCC(CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C54H104O9/c1-4-7-10-13-16-19-22-23-24-25-26-29-30-33-36-39-42-47(62-50(56)44-41-38-35-32-28-21-18-15-12-9-6-3)45-61-54-53(59)52(58)51(57)48(63-54)46-60-49(55)43-40-37-34-31-27-20-17-14-11-8-5-2/h47-48,51-54,57-59H,4-46H2,1-3H3/t47?,48-,51-,52+,53-,54+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:7][CH2:10][CH2:13][CH2:16][CH2:19][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:29][CH2:30][CH2:33][CH2:36][CH2:39][CH2:42][CH:47]([CH2:45][O:61][C@@H:54]1[C@H:53]([OH:59])[C@@H:52]([OH:58])[C@H:51]([OH:57])[C@@H:48]([CH2:46][O:60][C:49]([CH2:43][CH2:40][CH2:37][CH2:34][CH2:31][CH2:27][CH2:20][CH2:17][CH2:14][CH2:11][CH2:8][CH2:5][CH3:2])=[O:55])[O:63]1)[O:62][C:50]([CH2:44][CH2:41][CH2:38][CH2:35][CH2:32][CH2:28][CH2:21][CH2:18][CH2:15][CH2:12][CH2:9][CH2:6][CH3:3])=[O:56] |
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