Structure Database (LMSD)

Common Name
Lagaspholone A
Systematic Name
Synonyms
LM ID
LMPR0104340001
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Curated
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]
Jatropholane and secojatropholane diterpenoids [PR010434]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia lagascae (#54672)
Magnoliopsida (#3398)
Lagaspholones A and B: two new jatropholane-type diterpenes from Euphorbia lagascae.,
Org Lett, 2007
Pubmed ID: 17249794

String Representations

InChiKey (Click to copy)
DUFLULHNEVXHJR-MTCSHUKASA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-9-6-7-12-15(19(12,3)4)16-13(9)14-11(8-10(2)17(14)21)18(22)20(16,5)23/h10,12-13,15-16,18,22-23H,1,6-8H2,2-5H3/t10-,12-,13+,15-,16+,18+,20+/m0/s1
SMILES (Click to copy)
C12[C@@]([H])(O)[C@](C)(O)[C@@]3([H])[C@@]4([H])C(C)(C)[C@@]4([H])CCC(=C)[C@]3([H])C=1C(=O)[C@@]([H])(C)C2

Other Databases

CHEBI ID
192911
PubChem CID
42608250

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 323.57
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.44
Molar Refractivity 89.58

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Created at
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Updated at
30th Sep 2021