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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid
ChEBI ID CHEBI:173030
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H40O4
Net Charge 0
Average Mass 452.635
Monoisotopic Mass 452.29266
InChI InChI=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
InChIKey RZICIXRISYIONZ-QEYQUZSWSA-N
SMILES OC(=O)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(C=C3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CC[C@](O)(CC)C(C)=C)C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in brain (BTO:0000142). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 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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