Structure Database (LMSD)

Common Name
Rhamnocitrin 3-glucosyl-(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112559
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)
PNBMEXOTFKNHLQ-QBUVXBDPSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)25(20(17)35)43-28-26(22(37)19(34)16(9-30)42-28)44-27-23(38)21(36)18(33)15(8-29)41-27/h2-7,15-16,18-19,21-23,26-34,36-38H,8-9H2,1H3/t15-,16-,18-,19+,21+,22+,23-,26-,27+,28+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=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](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGA0003
PubChem CID
14132385

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 2.22
Molar Refractivity 151.04

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Created at
-
Updated at
3rd Jan 2022