Structure Database (LMSD)

Common Name
Lophachinin E
Systematic Name
7R-acetoxy-dehydroabietic acid
Synonyms
LM ID
LMPR0104050016
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lophanthus (#980636)
Magnoliopsida (#3398)
Lophachinins A-E, abietane diterpenes from a Mongolian traditional herbal medicine Lophanthus chinensis.,
Fitoterapia, 2020
Pubmed ID: 32763363

String Representations

InChiKey (Click to copy)
MGXLUNGXDOUNFK-UGESXGAOSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-13(2)15-7-8-17-16(11-15)18(26-14(3)23)12-19-21(17,4)9-6-10-22(19,5)20(24)25/h7-8,11,13,18-19H,6,9-10,12H2,1-5H3,(H,24,25)/t18-,19-,21-,22-/m1/s1
SMILES (Click to copy)
[C@@]12([H])C[C@@H](OC(=O)C)C3C=C(C=CC=3[C@@]1(C)CCC[C@@]2(C)C(=O)O)C(C)C

Other Databases

PubChem CID
100982593

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 363.14
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.97
Molar Refractivity 100.09

Admin

Created at
21st Aug 2020
Updated at
28th Jan 2021