Structure Database (LMSD)

Common Name
Isorhamnetin 3-alpha-L-arabinopyranoside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112370
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
UIXIEXAWTSBGCB-PMUKEILUSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)40-11-6-13(29)17-16(7-11)41-24(10-3-4-12(28)15(5-10)37-2)25(20(17)33)42-26-22(35)19(32)14(30)8-38-26/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3/t9-,14-,18-,19-,21+,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FADGS0013
PubChem CID
101429607

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.67
Molar Refractivity 144.38

Admin

Created at
-
Updated at
3rd Jan 2022