EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
| Formula | C48H70O6 |
| Net Charge | 0 |
| Average Mass | 743.082 |
| Monoisotopic Mass | 742.51724 |
| SMILES | CO[C@@H]1[C@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)O)O[C@@H](C)[C@@H](OC)[C@H]1O |
| InChI | InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 |
| InChIKey | BLYISYDKTSMYSK-GKZFAFHHSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) (CHEBI:80189) is a xanthophyll (CHEBI:27325) |
| Manual Xrefs | Databases |
|---|---|
| C15935 | KEGG COMPOUND |