| Properties | Image |
|---|
| MNX_ID | MNXM150679 |
 |
| reference | lipidmapsM:LMST01031138 |
| formula | C54H92O7 |
| global charge | 0 |
| mol weight | 853.323 |
| InChIKey | UKMUCNIPVABWKQ-KNWLJAFFSA-N |
| InChI | InChI=1S/C54H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)40(5)27-26-39(4)38(2)3/h12-13,15-16,28,38-40,42-47,49-52,56-58H,8-11,14,17-27,29-37H2,1-7H3/b13-12-,16-15-/t39-,40-,42+,43+,44-,45+,46+,47-,49-,50+,51-,52-,53+,54-/m1/s1 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCCCC(=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](C)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/C54H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)40(5)27-26-39(4)38(2)3/h12-13,15-16,28,38-40,42-47,49-52,56-58H,8-11,14,17-27,29-37H2,1-7H3/b13-12-,16-15-/t39-,40-,42+,43+,44-,45+,46+,47-,49-,50+,51-,52-,53+,54-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11]/[CH:12]=[CH:13]\[CH2:14]/[CH:15]=[CH:16]\[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][C:48](=[O:55])[O:59][CH2:37][C@@H:47]1[C@@H:49]([OH:56])[C@H:50]([OH:57])[C@@H:51]([OH:58])[C@H:52]([O:60][C@H:42]2[CH2:32][CH2:34][C@@:53]3([CH3:6])[C:41](=[CH:28][CH2:29][C@H:43]4[C@@H:45]5[CH2:31][CH2:30][C@H:44]([C@H:40]([CH3:5])[CH2:27][CH2:26][C@@H:39]([CH3:4])[CH:38]([CH3:2])[CH3:3])[C@@:54]5([CH3:7])[CH2:35][CH2:33][C@@H:46]43)[CH2:36]2)[O:61]1 |
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