EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212603 - 6-hydroxylpaspalinine

ChEBI IDCHEBI:212603
ChEBI Name6-hydroxylpaspalinine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31NO4
Net Charge0
Average Mass433.548
Monoisotopic Mass433.22531
SMILESCC1(C)O[C@]23O[C@H]1C(=O)C=C2[C@@H]1CC[C@H]2Cc4c(nc5ccccc45)[C@]2(C)[C@@]1(C)C[C@H]3O
InChIInChI=1S/C27H31NO4/c1-24(2)23-20(29)12-18-17-10-9-14-11-16-15-7-5-6-8-19(15)28-22(16)26(14,4)25(17,3)13-21(30)27(18,31-23)32-24/h5-8,12,14,17,21,23,28,30H,9-11,13H2,1-4H3/t14-,17-,21+,23-,25-,26+,27+/m0/s1
InChIKeySMUWWVMLCRYVKW-GOJHYGRYSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (28498358)
ChEBI Ontology
Outgoing Relation(s)
6-hydroxylpaspalinine (CHEBI:212603) is a organic heterotricyclic compound (CHEBI:26979)
6-hydroxylpaspalinine (CHEBI:212603) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
Manual XrefsDatabases
63002471ChemSpider