Structure Database (LMSD)
Common Name
Japonicumin B
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Japonicumin B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lycopodium japonicum
(#672196)
Lycopodiopsida
(#1521260)
Triterpenoids.,
Nat Prod Rep, 2008
Nat Prod Rep, 2008
Pubmed ID:
18663395
String Representations
InChiKey (Click to copy)
KPDBMXQLHBERQZ-NBIKVNKNSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-26(2)23(34)9-13-30(6)24-18(14-20(33)25(26)30)16-27(3)12-8-21-28(4,17-31)10-7-11-29(21,5)22(27)15-19(24)32/h14,19,21-25,31-32,34H,7-13,15-17H2,1-6H3/t19-,21?,22?,23-,24-,25+,27+,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C[C@@H](O)[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])C(=O)C=C4C[C@]3(C)CCC2[C@](CO)(C)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
495.64
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.15
Molar Refractivity
135.43
Admin
Created at
23rd Jul 2021
Updated at
23rd Jul 2021