Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 4'-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Synonyms
LM ID
LMPK12111464
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)
YBCDABXTVIRRQV-HMSOGQHASA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-30(40,9-18(32)33)10-19(34)44-11-17-21(35)23(37)24(38)29(47-17)46-14-6-5-12(7-16(14)41-2)15-8-13(31)20-22(36)27(42-3)25(39)28(43-4)26(20)45-15/h5-8,17,21,23-24,29,35-40H,9-11H2,1-4H3,(H,32,33)/t17-,21-,23+,24-,29-,30?/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C)(O)CC(=O)O)=O)O4)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0009
PubChem CID
44258646

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