Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 7-(3-hydroxy-3-methylglutarate)-4'-glucoside
Synonyms
LM ID
LMPK12111462
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179606
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)
FPEYXBLVSDJZDD-HMSOGQHASA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21-,23+,24-,29-,30?/m1/s1
SMILES (Click to copy)
C1(OC(CC(C)(O)CC(=O)O)=O)=C(OC)C2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0007
PubChem CID
102272955

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 568.45
Topological Polar Surface Area 263.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 2.79
Molar Refractivity 160.43

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Created at
-
Updated at
23rd Dec 2021