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CHEBI:216463 - Pseudallicin C

ChEBI IDCHEBI:216463
ChEBI NamePseudallicin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC40H59NO5
Net Charge0
Average Mass633.914
Monoisotopic Mass633.43932
SMILESC=C1CC[C@@]2(C=C(N(C)[C@@H](Cc3ccc(O)cc3)[C@H](O)CCC=C[C@H](C)C[C@H](C)CC)C(=O)O2)C[C@@H]1[C@@H](C)C(=O)CCC=C(C)C
InChIInChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/t28-,29+,31-,34+,35+,38-,40+/m1/s1
InChIKeyVIDGNJPCBMOYMK-LAXULLLHSA-N
Species of MetaboliteComponentSourceComments
Pseudallescheria (ncbitaxon:5596) - PubMed (28708403)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
central nervous system stimulant  Any drug that enhances the activity of the central nervous system.
ChEBI Ontology
Outgoing Relation(s)
Pseudallicin C (CHEBI:216463) is a amphetamines (CHEBI:35338)
IUPAC Name 
(5S,7R)-3-[[(2S,3R,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl]-methylamino]-8-methylidene-7-[(2R)-7-methyl-3-oxooct-6-en-2-yl]-1-oxaspiro[4.5]dec-3-en-2-one
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78439317ChemSpider