Structure Database (LMSD)

Common Name
Lophachinin B
Systematic Name
Synonyms
LM ID
LMPR0104050018
Formula
C21H30O5
Exact Mass
Calculate m/z
362.209325
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)
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

Other Databases

PubChem CID
171120468

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

Admin

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