Structure Database (LMSD)

O HO O HO HO OH OH HO O OH O
Common Name
Isookaninglucoside
Systematic Name
7,8,3',4'-Tetrahydroxyflavanone 7-O-glucoside
Synonyms
LM ID
LMPK12140092
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
DGGOLFCPSUVVHX-BMACRPILSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14?,15-,16-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Coreopsis tinctoria (#41554)
Magnoliopsida (#3398)
Anthochlor Pigments of Coreopsis tinctoria,
J. Am. Chem. Soc., 1957

Other Databases

CHEBI ID
179855
METABOLOMICS ID
FL2F3CGS0001
PubChem CID
44467721

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.41
Molar Refractivity 107.64

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Created at
-
Updated at
4th Jun 2024