Structure Database (LMSD)

Common Name
Betuletol 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112823
Formula
Exact Mass
Calculate m/z
492.12678
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)
BNHYQVLYKVAVLP-XCSGUALTSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-10-5-3-9(4-6-10)20-22(35-23-19(30)18(29)15(26)13(8-24)34-23)17(28)14-12(33-20)7-11(25)21(32-2)16(14)27/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15-,18+,19-,23+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
27th Oct 2021