Structure Database (LMSD)

Common Name
Quassin
Systematic Name
Synonyms
LM ID
LMPR0106110002
Status
Active
Exact Mass
Calculate m/z
388.18859
Formula
C22H28O6
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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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]
C30 isoprenoids (triterpenes) [PR0106]
Nortriterpenoids [PR010611]

String Representations

InChiKey (Click to copy)
IOSXSVZRTUWBHC-LBTVDEKVSA-N
InChi (Click to copy)
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
SMILES (Click to copy)
[C@@]12(C)[C@@]3([H])CC(=O)O[C@]1([H])C[C@@]1([H])[C@H](C)C=C(OC)C(=O)[C@]1(C)[C@@]2([H])C(=O)C(=C3C)OC

References

Other Databases

Wikipedia
Quassin
KEGG ID
C08778
CHEBI ID
8692
PubChem CID
65571

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 379.26
Topological Polar Surface Area 80.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.11
Molar Refractivity 100.29

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Created at
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Updated at
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