| Properties | Image |
|---|
| MNX_ID | MNXM1130480 |
 |
| reference | lipidmapsM:LMFA03010225 |
| formula | C27H40O9 |
| global charge | 0 |
| mol weight | 508.608 |
| InChIKey | FOGILNKKGAILOG-PHYNBBKZSA-N |
| InChI | InChI=1S/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/m0/s1 |
| SMILES | CCC(=O)CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][C:21]([CH2:13][CH2:14][C@@H:22](/[CH:15]=[CH:16]/[C@@H:24]1[C@@H:23]([CH2:11]/[CH:9]=[CH:7]\[CH2:8][CH2:10][CH2:12][C:27](=[O:32])[O:33][CH3:5])[C@@H:25]([O:35][C:19]([CH3:3])=[O:29])[CH2:17][C@H:26]1[O:36][C:20]([CH3:4])=[O:30])[O:34][C:18]([CH3:2])=[O:28])=[O:31] |
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