Structure Database (LMSD)

Common Name
Gomphrenol 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112825
Formula
Exact Mass
Calculate m/z
476.09548
Status
Curated


Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PEBSHTGUNSXVEZ-OOVDEOTFSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c23-6-12-14(25)17(28)18(29)22(33-12)34-21-16(27)13-10(5-11-20(15(13)26)31-7-30-11)32-19(21)8-1-3-9(24)4-2-8/h1-5,12,14,17-18,22-26,28-29H,6-7H2/t12-,14-,17+,18-,22+/m1/s1
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C3C=CC(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 379.02
Topological Polar Surface Area 194.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.40
Molar Refractivity 114.93

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Created at
-
Updated at
27th Oct 2021