| Properties | Image |
|---|
| MNX_ID | MNXM166586 |
 |
| reference | chebi:180475 |
| formula | C21H30O5 |
| global charge | 0 |
| mol weight | 362.466 |
| InChIKey | IIBOWSHDTFRYKU-WHIQTFJJSA-N |
| InChI | InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14-,15-,16+,17-,19+,20-,21+/m0/s1 |
| SMILES | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14-,15-,16+,17-,19+,20-,21+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:20]12[CH2:7][CH2:6][C:13](=[O:24])[CH2:8][C@@H:12]1[CH2:2][CH2:3][C@H:14]1[C@@H:15]3[CH2:4][CH2:5][C@H:16]([C:18]([CH2:10][OH:22])=[O:26])[C@@:21]3([CH:11]=[O:23])[CH2:9][C@H:17]([OH:25])[C@@H:19]12 |
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