Structure Database (LMSD)

Common Name
Rhamnocitrin 3-apiosyl-(1->2)-glucoside
Systematic Name
3,5,4'-Trihydroxy-7-methoxyflavone 3-apiosyl-(1->2)-glucoside
Synonyms
LM ID
LMPK12112563
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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
Phyllolobium chinense (#47064)
Magnoliopsida (#3398)
Chemical Constituents of Astragali Semen,
Chem Pharm Bull, 1993
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YNTOLJZMFPWELF-OGBUFVBUSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-37-13-6-14(31)17-15(7-13)39-21(11-2-4-12(30)5-3-11)22(19(17)33)41-25-23(20(34)18(32)16(8-28)40-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,16,18,20,23-26,28-32,34-36H,8-10H2,1H3/t16-,18-,20+,23-,24+,25+,26+,27-/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@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGL0002
PubChem CID
10416064

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.57
Molar Refractivity 144.52

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Created at
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Updated at
17th Jun 2024