Structure Database (LMSD)

Common Name
Deltoidin A
Systematic Name
Synonyms
LM ID
LMPR0103090037
Formula
C19H26O5
Exact Mass
Calculate m/z
334.178025
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ageratina (#102749)
Magnoliopsida (#3398)
A new germacranolide from Ageratina vernalis.,
Nat Prod Res, 2020
Pubmed ID: 32998543

String Representations

InChiKey (Click to copy)
CODMUMKJOKJZTO-DMXBOIKWSA-N
InChi (Click to copy)
InChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1
SMILES (Click to copy)
C/C=C(/C)\C(=O)O[C@@H]1C/C(=C/CC[C@]2(C)[C@H]([C@@H]3[C@@H]1CC(=O)O3)O2)/C

Other Databases

PubChem CID
171120023

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 333.57
Topological Polar Surface Area 67.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 90.23

Admin

Created at
2nd Oct 2020
Updated at
10th Feb 2021