| Properties | Image |
|---|
| MNX_ID | MNXM38711 |
 |
| reference | lipidmapsM:LMPK12111133 |
| formula | C27H28O15 |
| global charge | 0 |
| mol weight | 592.506 |
| InChIKey | UVSMDMAXSKHOQT-YSZVFLQTSA-N |
| InChI | InChI=1S/C27H28O15/c1-27(38,8-18(30)31)9-19(32)39-10-17-22(34)24(36)25(37)26(42-17)41-16-7-15-20(23(35)21(16)33)13(29)6-14(40-15)11-2-4-12(28)5-3-11/h2-7,17,22,24-26,28,33-38H,8-10H2,1H3,(H,30,31)/t17-,22-,24+,25-,26-,27?/m1/s1 |
| SMILES | CC(O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(C4=CC=C(O)C=C4)O3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H28O15/c1-27(38,8-18(30)31)9-19(32)39-10-17-22(34)24(36)25(37)26(42-17)41-16-7-15-20(23(35)21(16)33)13(29)6-14(40-15)11-2-4-12(28)5-3-11/h2-7,17,22,24-26,28,33-38H,8-10H2,1H3,(H,30,31)/t17-,22-,24+,25-,26-,27?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:27]([CH2:8][C:18](=[O:30])[OH:31])([CH2:9][C:19](=[O:32])[O:39][CH2:10][C@@H:17]1[C@@H:22]([OH:34])[C@H:24]([OH:36])[C@@H:25]([OH:37])[C@H:26]([O:41][C:16]2=[CH:7][C:15]3=[C:20]([C:13](=[O:29])[CH:6]=[C:14]([C:11]4=[CH:3][CH:5]=[C:12]([OH:28])[CH:4]=[CH:2]4)[O:40]3)[C:23]([OH:35])=[C:21]2[OH:33])[O:42]1)[OH:38] |
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