Structure Database (LMSD)

Common Name
Japonicumin A
Systematic Name
Synonyms
LM ID
LMPR0106230001
Status
Active
Exact Mass
Calculate m/z
458.375995
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)
VIQLIQLYBFTEGJ-PFZWHWLDSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-26(2)21-9-8-19-17-27(3)14-10-22-28(4,18-31)12-7-13-29(22,5)23(27)16-20(32)25(19)30(21,6)15-11-24(26)33/h8,20-25,31-33H,7,9-18H2,1-6H3/t20-,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])CC=C4C[C@]3(C)CCC2[C@](CO)(C)C1

References

Reference
Nat. Prod. Rep., 2008, 25, 794-830.

Taxonomy Information

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 489.49
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.97
Molar Refractivity 135.04

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Created at
-
Updated at
23rd Jul 2021