Structure Database (LMSD)

Common Name
Maackiain 3-O-galactoside
Systematic Name
Synonyms
LM ID
LMPK12070034
Status
Active
Exact Mass
Calculate m/z
446.1213
Formula
C22H22O10
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
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
VGSYCWGXBYZLLE-JOCCAYSWSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18-,19-,20+,21-,22+/m0/s1
SMILES (Click to copy)
C(O)[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC1=CC2=C([C@@]3([H])[C@@]([H])(CO2)C2=C(C=C4C(=C2)OCO4)O3)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLID1CGS0003
PubChem CID
44257442

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 365.26
Topological Polar Surface Area 146.65
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 2.21
Molar Refractivity 108.55

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Created at
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Updated at
12th Apr 2022