Structure Database (LMSD)

Common Name
Japonicumin B
Systematic Name
Synonyms
LM ID
LMPR0106230005
Status
Active
Exact Mass
Calculate m/z
472.35526
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)
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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycopodium japonicum (#672196)
Lycopodiopsida (#1521260)
Triterpenoids.,
Nat Prod Rep, 2008
Pubmed ID: 18663395

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