Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-6,8-di-C-methyl-3-methyoxflavone 7-galactosyl-(1->2)-rhamnoside
Synonyms
LM ID
LMPK12111632
Formula
C30H36O14
Exact Mass
Calculate m/z
620.210511
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)
KCIVSEHJPLOUCJ-LIGXUIROSA-N
InChi (Click to copy)
InChI=1S/C30H36O14/c1-11-17(32)16-20(35)27(39-4)26(14-8-6-5-7-9-14)42-25(16)12(2)24(11)43-30-28(22(37)18(33)13(3)40-30)44-29-23(38)21(36)19(34)15(10-31)41-29/h5-9,13,15,18-19,21-23,28-34,36-38H,10H2,1-4H3/t13-,15+,18-,19+,21-,22+,23+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=C(OC)C(=O)C2C(O)=C(C)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)=C(C)C=2O1

Other Databases

METABOLOMICS ID
FL5FA9GM0001
PubChem CID
44258722

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 535.00
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.87
Molar Refractivity 156.95

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Created at
-
Updated at
23rd Dec 2021