Structure Database (LMSD)

Common Name
Lophachinin C
Systematic Name
1S,7R-dihydroxy-dehydroabietic acid
Synonyms
LM ID
LMPR0104050014
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
Status
Active
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)
VBGYFFVTLRYZMI-HDHSKVTNSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24)/t15-,16+,17+,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]12([H])C[C@@H](O)C3C=C(C=CC=3[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(=O)O)C(C)C

Other Databases

PubChem CID
171120469

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 331.18
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.65
Molar Refractivity 92.45

Admin

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