| Properties | Image |
|---|
| MNX_ID | MNXM1131863 |
 |
| reference | lipidmapsM:LMST01020125 |
| formula | C48H71BrO2 |
| global charge | 0 |
| mol weight | 759.998 |
| InChIKey | OGACQKIAHFIJBZ-LDPNYWCRSA-N |
| InChI | InChI=1S/C48H71BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1 |
| SMILES | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC#C/C=C/CCCCC#C/C=C/Br)CC[C@]4(C)[C@H]3CC[C@]12C)C(CC)CC |
MNX internals
| InChI (mnx) | InChI=1/C48H71BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH:39]([CH2:8][CH3:2])[C:37](=[CH2:3])[CH2:25][CH2:26][C@@H:38]([CH3:4])[C@H:43]1[CH2:29][CH2:30][C@H:44]2[C@@H:42]3[CH2:28][CH:27]=[C:40]4[CH2:36][C@@H:41]([O:51][C:46]([CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][C:14]#[C:12]/[CH:10]=[CH:9]/[CH2:11][CH2:13][CH2:15][CH2:17][C:19]#[C:21]/[CH:23]=[CH:35]/[Br:49])=[O:50])[CH2:31][CH2:33][C@:47]4([CH3:5])[C@H:45]3[CH2:32][CH2:34][C@:48]12[CH3:6] |
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