Structure Database (LMSD)

Common Name
Rhamnocitrin 3-galactoside-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112560
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KKPKUPKKMALLKG-IAAVAKAKSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19+,21+,22+,23-,24-,27-,28+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGA0004
PubChem CID
21676289

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 1.86
Molar Refractivity 151.14

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Created at
-
Updated at
28th Nov 2021