Structure Database (LMSD)

Common Name
Lophachinin E
Systematic Name
7R-acetoxy-dehydroabietic acid
Synonyms
LM ID
LMPR0104050016
Status
Active
Exact Mass
Calculate m/z
358.21441
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

PubChem CID

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