Structure Database (LMSD)

Common Name
Aucubin
Systematic Name
Synonyms
LM ID
LMPR0102070006
Status
Active
Exact Mass
Calculate m/z
346.126385
Formula
C15H22O9
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]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
RJWJHRPNHPHBRN-FKVJWERZSA-N
InChi (Click to copy)
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
SMILES (Click to copy)
O([C@@H]1OC=C[C@@]2([H])[C@@H](C=C([C@@]12[H])CO)O)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

References

Other Databases

Wikipedia
Aucubin
KEGG ID
C09771
CHEBI ID
69796
PubChem CID
91458
Cayman ID
24928

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 304.81
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP -0.23
Molar Refractivity 81.58

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Created at
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Updated at
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