Structure Database (LMSD)

Common Name
Torosaflavone B 3'-O-beta-D-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110809
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UAGXUOZTLLGXAK-BBFJAFDBSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-10-23(33)14(32)8-18(39-10)21-13(31)7-19-22(25(21)35)12(30)6-16(40-19)11-3-4-15(38-2)17(5-11)41-28-27(37)26(36)24(34)20(9-29)42-28/h3-7,10,14,18,20,23-24,26-29,31-37H,8-9H2,1-2H3/t10-,14-,18-,20-,23+,24-,26+,27-,28-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2)=CC(=O)C2C(O)=C([C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAEDS0001
PubChem CID
15747333

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.11
Molar Refractivity 146.81

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Created at
-
Updated at
28th Nov 2021