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CHEBI:3318 - Calebassone

ChEBI IDCHEBI:3318
ChEBI NameCalebassone
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC40H48N4O2
Net Charge+2
Average Mass616.850
Monoisotopic Mass616.37663
SMILES[H][C@]12N3c4ccccc4[C@]45CC[N@@+]6(C)C/C(=C/C)[C@]([H])(C[C@@]46[H])[C@]([H])([C@@]1([H])N1c4ccccc4[C@]46CC[N@@+]7(C)C/C(=C/C)[C@]([H])(C[C@@]47[H])[C@@]2([H])[C@]16O)[C@]35O
InChIInChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
InChIKeyHVWCEUHZKLPKRE-VBHUBWESSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Calebassone (CHEBI:3318) is a alkaloid (CHEBI:22315)
Synonyms  Source
CalebassoneKEGG COMPOUND
C-CalebassineKEGG COMPOUND
Manual XrefsDatabases
C00001697KNApSAcK
C09085KEGG COMPOUND
Registry NumbersSources
CAS:7257-29-6KEGG COMPOUND