Structure Database (LMSD)

Common Name
3,6-Di-C-glucopyranosylacacetin
Systematic Name
Synonyms
LM ID
LMPK12110437
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Active
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)
RRYBNEMBSQZZBH-BPZUQCIGSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)26-17(28-25(39)23(37)19(33)14(8-30)43-28)21(35)16-12(41-26)6-11(31)15(20(16)34)27-24(38)22(36)18(32)13(7-29)42-27/h2-6,13-14,18-19,22-25,27-34,36-39H,7-8H2,1H3/t13-,14-,18-,19-,22+,23+,24-,25-,27+,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=CC=3)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FABCS0006
PubChem CID
102147888

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.67
Molar Refractivity 148.43

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Created at
-
Updated at
28th Nov 2021