Structure Database (LMSD)

Common Name
Xeniolit A
Systematic Name
Synonyms
LM ID
LMPR0104420002
Status
Active
Exact Mass
Calculate m/z
332.19876
Formula
C20H28O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Xenicane and xeniaphyllane diterpenoids [PR010442]

String Representations

InChiKey (Click to copy)
ZHNTWXWAMWPYNI-ISMBWBSXSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,16+,18-/m0/s1
SMILES (Click to copy)
[C@@]12([H])/C(=C\C=C\C(O)(C)C)/C(=O)OC[C@@]1([H])C(=C)C[C@@H](O)C=C(C)CC2

References

Other Databases

CHEBI ID
184475
PubChem CID
21603665

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 351.80
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.93
Molar Refractivity 95.73

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Created at
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Updated at
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