Structure Database (LMSD)

O OH O O OH O
Common Name
Isoonopordopicrin
Systematic Name
Synonyms
LM ID
LMPR0103090015
Formula
C19H24O6
Exact Mass
Calculate m/z
348.15729
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)
RBLONIARBGLMQX-MNKPYCKDSA-N
InChi (Click to copy)
InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16(24-18(22)12(2)9-20)17-13(3)19(23)25-15(17)7-11/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7+,14-6+/t15-,16+,17+/m1/s1
SMILES (Click to copy)
C1=C(C)CCC=C(CO)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
156015311

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 349.44
Topological Polar Surface Area 95.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.74
Molar Refractivity 93.40

Admin

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