Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:18:00 UTC
Update Date2022-12-15 22:51:44 UTC
Metabolite IDMMDBc0011443
Metabolite Identification
Common NameErinacine B
DescriptionSCHEMBL21003446 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on SCHEMBL21003446.
Structure
SynonymsNot Available
Molecular FormulaC25H36O6
Average Mass432.557
Monoisotopic Mass432.251188879
IUPAC Name(1R,2R,5R,10R,14R,16R,17S,18R,21S)-17,18-dihydroxy-2,5-dimethyl-8-(propan-2-yl)-15,20,22-trioxapentacyclo[12.8.0.0^{2,10}.0^{5,9}.0^{16,21}]docosa-8,12-diene-13-carbaldehyde
Traditional Name(1R,2R,5R,10R,14R,16R,17S,18R,21S)-17,18-dihydroxy-8-isopropyl-2,5-dimethyl-15,20,22-trioxapentacyclo[12.8.0.0^{2,10}.0^{5,9}.0^{16,21}]docosa-8,12-diene-13-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CO[C@@]2([H])O[C@@]3([H])[C@]([H])(O[C@]2([H])[C@@]1([H])O)C(C=O)=CC[C@]1([H])C2=C(CC[C@]2(C)CC[C@@]31C)C(C)C
InChI Identifier
InChI=1S/C25H36O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,11,13,16-17,19-23,27-28H,6-10,12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1
InChI KeyBEECYWPPXWUPIT-ZCKYJUNOSA-N