| Properties | Image |
|---|
| MNX_ID | MNXM30352 |
 |
| reference | lipidmapsM:LMPR0104230003 |
| formula | C28H39ClO9 |
| global charge | 0 |
| mol weight | 555.064 |
| InChIKey | ZHRQZDUCHNCZES-LBBWTMDZSA-N |
| InChI | InChI=1S/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25+,27-,28-/m1/s1 |
| SMILES | C=C1C=C[C@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(=O)CCCCC)[C@@H]3O[C@@H]32)[C@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl |
MNX internals
| InChI (mnx) | InChI=1/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/b12-11?/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25+,27-,28-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][C:18](=[O:31])[O:36][C@H:21]1[C@H:14]([CH3:3])[C@@H:19]2[C@H:23]([OH:32])[C@:28]3([OH:34])[C@@H:15]([CH3:4])[C:26](=[O:33])[O:38][C@H:24]3[C@@H:20]([Cl:29])[C:13](=[CH2:2])[CH:11]=[CH:12][C@H:17]([O:35][C:16]([CH3:5])=[O:30])[C@@:27]2([CH3:6])[C@@H:25]2[C@H:22]1[O:37]2 |
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