Structure Database (LMSD)

Common Name
Diosmetin 7-Apiosyl-(1->2)-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110821
Formula
C29H32O16
Exact Mass
Calculate m/z
636.16904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FGALOZIRMNCSRZ-MIKDDSNXSA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-12(31)40-9-21-23(35)24(36)25(45-28-26(37)29(38,10-30)11-41-28)27(44-21)42-14-6-16(33)22-17(34)8-19(43-20(22)7-14)13-3-4-18(39-2)15(32)5-13/h3-8,21,23-28,30,32-33,35-38H,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1C=C(OC)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAEGS0013
PubChem CID
10627850
NP-MRD ID(NMR)
NP0160757

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 532.64
Topological Polar Surface Area 248.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 3.14
Molar Refractivity 154.07

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Created at
-
Updated at
9th Jan 2022