Structure Database (LMSD)

Common Name
Lophachinin B
Systematic Name
Synonyms
LM ID
LMPR0104050018
Status
Active
Exact Mass
Calculate m/z
362.209325
Formula
C21H30O5
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
OZYHVYRJUCOWTL-IIDSPLMYSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-12(2)20-8-9-21(26-25-20)13(11-20)14(23-5)10-15-18(3)7-6-16(19(15,21)4)24-17(18)22/h11-12,14-16H,6-10H2,1-5H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])C[C@@H](OC)C3=C[C@@]4(OO[C@]3(CC4)[C@@]1(C)[C@H]1OC(=O)[C@]2(C)CC1)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

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 7
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 341.13
Topological Polar Surface Area 60.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.71
Molar Refractivity 96.07

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Created at
21st Aug 2020
Updated at
21st Aug 2020