Structure Database (LMSD)

Common Name
Stemobenoid A
Systematic Name
Synonyms
LM ID
LMPK13090044
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stemona tuberosa (#167572)
Magnoliopsida (#3398)
Stilbenoids from the roots of Stemona tuberosa.,
Nat Prod Res, 2020
Pubmed ID: 32713205

String Representations

InChiKey (Click to copy)
ITARVNSTXKENDC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-11-13(16(21-3)10-14(18)17(11)19)9-8-12-6-4-5-7-15(12)20-2/h4-7,10H,8-9H2,1-3H3
SMILES (Click to copy)
C1(=O)C=C(OC)C(CCC2=C(OC)C=CC=C2)=C(C)C1=O

Other Databases

PubChem CID
171121178

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 283.72
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 2.63
Molar Refractivity 79.12

Admin

Created at
27th Jul 2020
Updated at
4th Feb 2021