Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Synonyms
LM ID
LMPK12111463
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
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)
LUQOLUANLDJUSM-RMRDBPHASA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)44-11-17-21(36)23(38)24(39)29(46-17)47-28-26(42-3)22(37)20-14(32)8-15(45-25(20)27(28)43-4)12-5-6-13(31)16(7-12)41-2/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(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(CC(=O)O)(O)C)=O)O2)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0008
PubChem CID
21721962

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 3.15
Molar Refractivity 160.34

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Created at
-
Updated at
23rd Dec 2021