CHEBI:5528 - Gracillin

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ChEBI Name Gracillin ChEBI ID CHEBI:5528 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C45H72O17 Net Charge 0 Average Mass 885.045 Monoisotopic Mass 884.47695 InChI InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 InChIKey YQEMAEKYNNOCBY-IEMDQPGHSA-N SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 ChEBI Ontology Outgoing Gracillin (CHEBI:5528) is a triterpenoid (CHEBI:36615) Synonym Source Gracillin KEGG COMPOUND Manual Xrefs Databases C00003579 KNApSAcK C08901 KEGG COMPOUND View more database links Registry Number Type Source 19083-00-2 CAS Registry Number KEGG COMPOUND Last Modified 28 July 2014