LIPID MAPS

Structure Database (LMSD)

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Common Name

Lagaspholone B

Systematic Name

Synonyms

LM ID

LMPR0104340002

Formula

C₂₀H₂₈O₄

Exact Mass

Calculate m/z

332.19876

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

ULTLCEHKKUQPKL-XFCSGSJFSA-N

InChi (Click to copy)

InChI=1S/C20H28O4/c1-9-6-7-11-14(18(11,2)3)15-12(9)13-10(16(21)20(15,5)24)8-19(4,23)17(13)22/h11-12,14-16,21,23-24H,1,6-8H2,2-5H3/t11-,12+,14-,15+,16+,19+,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@@](O)(C)C2

Other Databases

PubChem CID

102470311

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds

Van der Waals Molecular Volume 332.36

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 2.85

Molar Refractivity 91.56

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Created at

30th Sep 2021

Updated at