Structure Database (LMSD)

H H OH OH OH
Common Name
Japonicumin A
Systematic Name
Synonyms
LM ID
LMPR0106230001
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Serratane and onocerane triterpenoids [PR010623]

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

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
42608305

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