| Properties | Image |
|---|
| MNX_ID | MNXM150723 |
 |
| reference | lipidmapsM:LMST01040225 |
| formula | C57H96O7 |
| global charge | 0 |
| mol weight | 893.388 |
| InChIKey | NCHXKNFDOHLVBC-RHHQQJSJSA-N |
| InChI | InChI=1S/C57H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(58)62-40-50-52(59)53(60)54(61)55(64-50)63-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h10-11,13-14,16-17,31,41-43,45-50,52-55,59-61H,8-9,12,15,18-30,32-40H2,1-7H3/b11-10-,14-13-,17-16-/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53+,54-,55-,56+,57-/m1/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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](CC)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/C57H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(58)62-40-50-52(59)53(60)54(61)55(64-50)63-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h10-11,13-14,16-17,31,41-43,45-50,52-55,59-61H,8-9,12,15,18-30,32-40H2,1-7H3/b11-10-,14-13-,17-16-/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53+,54-,55-,56+,57-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8]/[CH:10]=[CH:11]\[CH2:12]/[CH:13]=[CH:14]\[CH2:15]/[CH:16]=[CH:17]\[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][C:51](=[O:58])[O:62][CH2:40][C@@H:50]1[C@@H:52]([OH:59])[C@H:53]([OH:60])[C@@H:54]([OH:61])[C@H:55]([O:63][C@H:45]2[CH2:35][CH2:37][C@@:56]3([CH3:6])[C:44](=[CH:31][CH2:32][C@H:46]4[C@@H:48]5[CH2:34][CH2:33][C@H:47]([C@H:42]([CH3:5])[CH2:29][CH2:30][C@@H:43]([CH2:9][CH3:2])[CH:41]([CH3:3])[CH3:4])[C@@:57]5([CH3:7])[CH2:38][CH2:36][C@@H:49]43)[CH2:39]2)[O:64]1 |
|