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CHEBI:199653 - (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol

ChEBI IDCHEBI:199653
ChEBI Name(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H37NO5
Net Charge0
Average Mass455.595
Monoisotopic Mass455.26717
SMILESCC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c(nc6ccccc56)[C@@]43C)[C@]2(O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1
InChIKeyLQDPZVYIZKOAPV-BCHUPDFZSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (23886345)
ChEBI Ontology
Outgoing Relation(s)
(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (CHEBI:199653) is a organic heterotricyclic compound (CHEBI:26979)
(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (CHEBI:199653) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol
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