| Properties | Image |
|---|
| MNX_ID | MNXM1131385 |
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| reference | lipidmapsM:LMSP01080080 |
| formula | C59H107NO9 |
| global charge | 0 |
| mol weight | 974.503 |
| InChIKey | VXRKQDJTQHPQIU-LRLWHHAYSA-N |
| InChI | InChI=1S/C59H107NO9/c1-5-7-9-11-13-16-22-28-34-47-42-49(47)36-30-24-18-15-19-26-32-38-52(62)51(45-68-59-57(67-41-40-46(3)4)56(65)55(64)54(44-61)69-59)60-58(66)53(63)39-33-27-21-20-25-31-37-50-43-48(50)35-29-23-17-14-12-10-8-6-2/h15,19,21,27,40,47-57,59,61-65H,5-14,16-18,20,22-26,28-39,41-45H2,1-4H3,(H,60,66)/b19-15-,27-21-/t47-,48-,49+,50+,51+,52-,53-,54-,55+,56+,57-,59-/m1/s1 |
| SMILES | CCCCCCCCCC[C@@H]1C[C@@H]1CCCC/C=C\CCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCC=C(C)C)NC(=O)[C@H](O)CC/C=C\CCCC[C@H]1C[C@H]1CCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C59H107NO9/c1-5-7-9-11-13-16-22-28-34-47-42-49(47)36-30-24-18-15-19-26-32-38-52(62)51(45-68-59-57(67-41-40-46(3)4)56(65)55(64)54(44-61)69-59)60-58(66)53(63)39-33-27-21-20-25-31-37-50-43-48(50)35-29-23-17-14-12-10-8-6-2/h15,19,21,27,40,47-57,59,61-65H,5-14,16-18,20,22-26,28-39,41-45H2,1-4H3,(H,60,66)/b19-15-,27-21-/t47-,48-,49+,50+,51+,52-,53-,54-,55+,56+,57-,59-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:16][CH2:22][CH2:28][CH2:34][C@@H:47]1[CH2:42][C@@H:49]1[CH2:36][CH2:30][CH2:24][CH2:18]/[CH:15]=[CH:19]\[CH2:26][CH2:32][CH2:38][C@H:52]([C@H:51]([CH2:45][O:68][C@H:59]1[C@H:57]([O:67][CH2:41][CH:40]=[C:46]([CH3:3])[CH3:4])[C@@H:56]([OH:65])[C@@H:55]([OH:64])[C@@H:54]([CH2:44][OH:61])[O:69]1)[N:60]=[C:58]([C@@H:53]([CH2:39][CH2:33]/[CH:27]=[CH:21]\[CH2:20][CH2:25][CH2:31][CH2:37][C@H:50]1[CH2:43][C@H:48]1[CH2:35][CH2:29][CH2:23][CH2:17][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:63])[OH:66])[OH:62] |
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