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CHEBI:210509 - Secocitreoanthrasteroid

ChEBI IDCHEBI:210509
ChEBI NameSecocitreoanthrasteroid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O3
Net Charge0
Average Mass426.641
Monoisotopic Mass426.31340
SMILESCc1c(CC[C@@]2(C)C(=O)CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)c(O)cc2c1C[C@@H](O)CC2
InChIInChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)25-11-12-27(31)28(25,6)14-13-23-20(5)24-16-22(29)10-9-21(24)15-26(23)30/h7-8,15,17-19,22,25,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,22-,25+,28+/m0/s1
InChIKeyBTYBOFSSOGGSLG-HEKZINAWSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4020(00)00157-5)
ChEBI Ontology
Outgoing Relation(s)
Secocitreoanthrasteroid (CHEBI:210509) is a tetralins (CHEBI:36786)
IUPAC Name 
(2R,3R)-2-[2-[(7S)-3,7-dihydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethyl]-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-methylcyclopentan-1-one
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10245736ChemSpider