Structure Database (LMSD)

Common Name
Deutzioside
Systematic Name
Synonyms
LM ID
LMPR0102070036
Status
Active
Exact Mass
Calculate m/z
346.126385
Formula
C15H22O9
Show lipids differing only in stereochemistry/bond geometry
Download as...
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]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
QSOURIMNVDBNHL-HJJINUIOSA-N
InChi (Click to copy)
InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1
SMILES (Click to copy)
O([C@@H]1OC=C(C)[C@@]2([H])[C@H](O)[C@@H]3O[C@@H]3[C@]21[H])[C@H]1[C@H](O)[C@H]([C@H](O)[C@H](O1)CO)O

References

Other Databases

KEGG ID
C11671
CHEBI ID
4458
PubChem CID
443352

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 295.09
Topological Polar Surface Area 145.51
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 0.30
Molar Refractivity 80.23

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Created at
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Updated at
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