| Properties | Image |
|---|
| MNX_ID | MNXM1131349 |
 |
| reference | lipidmapsM:LMPR02020070 |
| formula | C54H74O8 |
| global charge | 0 |
| mol weight | 851.178 |
| InChIKey | KYVZYZCIOZZMDQ-SPKLKURASA-N |
| InChI | InChI=1S/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1 |
| SMILES | CC1=CC(O)=C(C2=C(O)C=C(C)C3=C2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O3)C2=C1O[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)CC2 |
MNX internals
| InChI (mnx) | InChI=1/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:35](=[CH:17]\[CH2:11][CH2:19]/[C:37]([CH3:3])=[CH:23]/[CH2:15][CH2:29][C@:53]1([CH3:9])[CH2:31][CH2:27][C:43]2=[C:47]([C:48]3=[C:44]4[CH2:28][CH2:32][C@@:54]([CH3:10])([CH2:30][CH2:16]/[CH:24]=[C:38](\[CH3:4])[CH2:20][CH2:12]/[CH:18]=[C:36](\[CH3:2])[CH2:22][CH2:14]/[CH:26]=[C:40](\[CH3:6])[C:52](=[O:59])[OH:60])[O:62][C:50]4=[C:42]([CH3:8])[CH:34]=[C:46]3[OH:56])[C:45]([OH:55])=[CH:33][C:41]([CH3:7])=[C:49]2[O:61]1)[CH2:21][CH2:13]/[CH:25]=[C:39](\[CH3:5])[C:51](=[O:57])[OH:58] |
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