| Properties | Image |
|---|
| MNX_ID | MNXM147753 |
 |
| reference | metacycM:CPD-15602 |
| formula | C27H41O9 |
| global charge | -1 |
| mol weight | 509.616 |
| InChIKey | CBVIQTRBPLDFEH-CPDIQSOBSA-M |
| InChI | InChI=1S/C27H42O9/c1-23-13-19(30)18(29)12-16(23)17(28)11-15-14(23)5-8-24(2)20(6-10-27(15,24)36)26(4,35)21(31)7-9-25(3,34)22(32)33/h11,14,16,18-21,29-31,34-36H,5-10,12-13H2,1-4H3,(H,32,33)/p-1/t14-,16-,18+,19-,20-,21+,23+,24+,25?,26?,27+/m0/s1 |
| SMILES | CC(O)(CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C27H42O9/c1-23-13-19(30)18(29)12-16(23)17(28)11-15-14(23)5-8-24(2)20(6-10-27(15,24)36)26(4,35)21(31)7-9-25(3,34)22(32)33/h11,14,16,18-21,29-31,34-36H,5-10,12-13H2,1-4H3,(H,32,33)/t14-,16-,18+,19-,20-,21+,23+,24+,25?,26?,27+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:23]12[CH2:13][C@H:19]([OH:30])[C@H:18]([OH:29])[CH2:12][C@H:16]1[C:17](=[O:28])[CH:11]=[C:15]1[C@@H:14]2[CH2:5][CH2:8][C@:24]2([CH3:2])[C@@H:20]([C:26]([CH3:4])([C@@H:21]([CH2:7][CH2:9][C:25]([CH3:3])([C:22](=[O:32])[OH:33])[OH:34])[OH:31])[OH:35])[CH2:6][CH2:10][C@@:27]12[OH:36] |
|