Structure Database (LMSD)

Common Name
Limocitrin 3,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12113192
Formula
C29H34O18
Exact Mass
Calculate m/z
670.17452
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)
ONQXOUJKDHFADF-CUNVQQSLSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)32)24-27(47-29-23(40)21(38)18(35)15(8-31)45-29)19(36)16-11(33)6-13(25(42-2)26(16)46-24)43-28-22(39)20(37)17(34)14(7-30)44-28/h3-6,14-15,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(OC)C2OC(C3C=C(OC)C(O)=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
FL5FFCGL0013
PubChem CID
14186858

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.86
Topological Polar Surface Area 292.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.58
Molar Refractivity 159.35

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Created at
-
Updated at
19th Oct 2021