Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 12:48:23 UTC
Update Date2022-08-31 06:47:46 UTC
Metabolite IDMMDBc0022733
Metabolite Identification
Common NameAsperterpene E
DescriptionCHEMBL4211219 belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. CHEMBL4211219 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC26H34O8
Average Mass474.55
Monoisotopic Mass474.225368055
IUPAC Namemethyl (1S,2R,5S,7S,10S,11S,16R,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate
Traditional Namemethyl (1S,2R,5S,7S,10S,11S,16R,18S)-18-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)C(=O)[C@@]2([H])C(C)(C)C(=O)CC[C@@]2(C)[C@]2([H])CC(=C)[C@@]3(C)C(=O)[C@](C)(OC(=O)[C@]3([H])[C@@]12C)C(=O)OC
InChI Identifier
InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16-,17-,18+,23-,24+,25-,26-/m0/s1
InChI KeyVOCWMGRIYMFSCC-FQDVDLAHSA-N