CHEBI:3445 - Cascarillin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Cascarillin
ChEBI ID CHEBI:3445
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C22H32O7
Net Charge 0
Average Mass 408.486
Monoisotopic Mass 408.21480
InChI InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
InChIKey ZOWKQQIGQBVKSV-BZLLESMPSA-N
SMILES C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(C[C@@H](O)c1ccoc1)C=O)OC(C)=O
ChEBI Ontology
Outgoing Cascarillin (CHEBI:3445) is a diterpenoid (CHEBI:23849)
Synonym Source
Cascarillin KEGG COMPOUND
Manual Xrefs Databases
C00003412 KNApSAcK
C09071 KEGG COMPOUND
View more database links
Registry Number Type Source
10118-56-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014