| Properties | Image |
|---|
| MNX_ID | MNXM150270 |
 |
| reference | lipidmapsM:LMST01020053 |
| formula | C47H82O2 |
| global charge | 0 |
| mol weight | 679.171 |
| InChIKey | OCCJRXYEZCKHHI-DZTXZVRESA-N |
| InChI | InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
MNX internals
| InChI (mnx) | InChI=1/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][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][C:45](=[O:48])[O:49][C@H:40]1[CH2:31][CH2:33][C@@:46]2([CH3:6])[C:39](=[CH:27][CH2:28][C@H:41]3[C@@H:43]4[CH2:30][CH2:29][C@H:42]([C@H:37]([CH3:5])/[CH:25]=[CH:26]/[C@@H:38]([CH2:9][CH3:2])[CH:36]([CH3:3])[CH3:4])[C@@:47]4([CH3:7])[CH2:34][CH2:32][C@@H:44]32)[CH2:35]1 |
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