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CHEBI:172691 - 2,3-Secoporrigenin

Default Structure
ChEBI IDCHEBI:172691
ChEBI Name2,3-Secoporrigenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O6
Net Charge0
Average Mass460.611
Monoisotopic Mass460.28249
SMILES[H][C@@]12C[C@@]3([H])OC(=O)C[C@@]3([H])[C@](C)(CC(=O)O)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1
InChIKeyOTCSBULKTTUVHL-XXSKBKDCSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
2,3-Secoporrigenin (CHEBI:172691) is a naphthofuran (CHEBI:39270)
IUPAC Name 
2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid
Manual XrefsDatabases
9012973ChemSpider