Structure Database (LMSD)

Common Name
Stemobenoid B
Systematic Name
Synonyms
LM ID
LMPK13090045
Formula
C34H38O6
Exact Mass
Calculate m/z
542.26684
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)
AUIQCZNJWGIXOM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H38O6/c1-22-26(16-15-24-11-7-9-13-30(24)37-4)19-27(36-3)20-32(22)40-34-28(23(2)29(35)21-33(34)39-6)18-17-25-12-8-10-14-31(25)38-5/h7-14,19-21,35H,15-18H2,1-6H3
SMILES (Click to copy)
C1C(OC)=C(OC2=C(C)C(CCC3=CC=CC=C3OC)=CC(OC)=C2)C(CCC2=CC=CC=C2OC)=C(C)C=1O

Other Databases

PubChem CID
171121179

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 524.78
Topological Polar Surface Area 66.38
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 7.41
Molar Refractivity 158.00

Admin

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