Structure Database (LMSD)

O O OH O O O O
Common Name
Dimerostin
Systematic Name
Synonyms
LM ID
LMPR0103090017
Formula
C19H22O7
Exact Mass
Calculate m/z
362.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

String Representations

InChiKey (Click to copy)
FBSJJDVUQAMACW-KYJKDSKFSA-N
InChi (Click to copy)
InChI=1S/C19H22O7/c1-10-4-5-15-19(9-21,26-15)7-14(25-17(22)11(2)8-20)16-12(3)18(23)24-13(16)6-10/h6,9,13-16,20H,2-5,7-8H2,1H3/b10-6+/t13-,14+,15?,16+,19+/m1/s1
SMILES (Click to copy)
C1=C(C)CCC2O[C@]2(C=O)C[C@H](OC(=O)C(=C)CO)[C@H]2C(C(=O)O[C@H]12)=C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dimerostemma (#182992)
Magnoliopsida (#3398)
Cytotoxic Activity of Germacrane-Type Sesquiterpene Lactones from Dimerostemma aspilioides.,
J Nat Prod, 2020
Pubmed ID: 32496057

Other Databases

PubChem CID
156021000

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 345.87
Topological Polar Surface Area 104.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.44
Molar Refractivity 92.43

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020