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CHEBI:173030 - 3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid

ChEBI IDCHEBI:173030
ChEBI Name3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O4
Net Charge0
Average Mass452.635
Monoisotopic Mass452.29266
SMILES[H][C@@]12C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@@]1(C(=O)O)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@](O)(CC)C(=C)C
InChIInChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeyRZICIXRISYIONZ-QEYQUZSWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid (CHEBI:173030) has parent hydride stigmastane (CHEBI:26773)
3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid (CHEBI:173030) is a steroid (CHEBI:35341)
IUPAC Name 
(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
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