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CHEBI:207788 - (2S,4aR,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-4a-carboxylic acid

ChEBI IDCHEBI:207788
ChEBI Name(2S,4aR,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-4a-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37NO4
Net Charge0
Average Mass451.607
Monoisotopic Mass451.27226
SMILESCC(C)(O)[C@@H]1CC[C@]2(C(=O)O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c(nc5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H37NO4/c1-25(2,32)21-12-14-28(24(30)31)20-10-9-16-15-18-17-7-5-6-8-19(17)29-23(18)27(16,4)26(20,3)13-11-22(28)33-21/h5-8,16,20-22,29,32H,9-15H2,1-4H3,(H,30,31)/t16-,20+,21-,22-,26-,27+,28+/m0/s1
InChIKeyQHCUDWQJVPGPRW-JKEWKBHPSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (23886345)
ChEBI Ontology
Outgoing Relation(s)
(2S,4aR,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-4a-carboxylic acid (CHEBI:207788) is a 19-oxo steroid (CHEBI:38149)
IUPAC Name 
(1S,2S,5S,7S,10R,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-10-carboxylic acid
Manual XrefsDatabases
30771018ChemSpider