Structure Database (LMSD)

Common Name
Limocitrin 7-(6''-acetylglucoside)
Systematic Name
3,5,7,4'-Tetrahydroxy-8,3'-dimethoxyflavon 7- (6''-acetylglucoside)
Synonyms
LM ID
LMPK12113215
Formula
C25H26O14
Exact Mass
Calculate m/z
550.13226
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)
HKJIEFCRBAQGKS-UXVSBURRSA-N
InChi (Click to copy)
InChI=1S/C25H26O14/c1-9(26)36-8-15-17(29)19(31)21(33)25(38-15)37-14-7-12(28)16-18(30)20(32)22(39-24(16)23(14)35-3)10-4-5-11(27)13(6-10)34-2/h4-7,15,17,19,21,25,27-29,31-33H,8H2,1-3H3/t15-,17-,19+,21-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
184607
METABOLOMICS ID
FL5FFCGS0022
PubChem CID
44260014

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 458.22
Topological Polar Surface Area 216.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.96
Molar Refractivity 133.12

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Created at
-
Updated at
4th Jun 2024