Structure Database (LMSD)

Common Name
Icaritin 3-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112018
Formula
C27H32O11
Exact Mass
Calculate m/z
532.194465
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
MDKYYFBRCUVEAN-GULSFEPBSA-N
InChi (Click to copy)
InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12-,19-,21+,22+,26-/m0/s1
SMILES (Click to copy)
C1(O)=C(CCC(O)(C)C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0016
PubChem CID
101921701

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 469.09
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.41
Molar Refractivity 138.58

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Created at
-
Updated at
21st Dec 2021