| Properties | Image |
|---|
| MNX_ID | MNXM167288 |
 |
| reference | metacycM:CPD-19690 |
| formula | C30H50O9 |
| global charge | 0 |
| mol weight | 554.721 |
| InChIKey | BRTVMMVBEPKHFJ-QJQBQIMMSA-N |
| InChI | InChI=1S/C30H50O9/c1-15(4-7-23(34)39-28-27(37)26(36)25(35)22(14-31)38-28)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(32)12-16(29)13-21(24)33/h15-22,24-28,31-33,35-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26+,27-,28+,29+,30-/m1/s1 |
| SMILES | C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C30H50O9/c1-15(4-7-23(34)39-28-27(37)26(36)25(35)22(14-31)38-28)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(32)12-16(29)13-21(24)33/h15-22,24-28,31-33,35-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26+,27-,28+,29+,30-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]([CH2:4][CH2:7][C:23](=[O:34])[O:39][C@H:28]1[C@H:27]([OH:37])[C@@H:26]([OH:36])[C@@H:25]([OH:35])[C@@H:22]([CH2:14][OH:31])[O:38]1)[C@H:18]1[CH2:5][CH2:6][C@H:19]2[C@H:24]3[C@H:20]([CH2:9][CH2:11][C@:30]12[CH3:3])[C@@:29]1([CH3:2])[CH2:10][CH2:8][C@@H:17]([OH:32])[CH2:12][C@H:16]1[CH2:13][C@H:21]3[OH:33] |
|