Structure Database (LMSD)

Common Name
Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112007
Formula
C33H40O14
Exact Mass
Calculate m/z
660.24181
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)
TVBJKPLTBPGHDJ-ZJTKNEERSA-N
InChi (Click to copy)
InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0005
PubChem CID
5318987

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 584.26
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 5.21
Molar Refractivity 170.37

Admin

Created at
-
Updated at
7th Jan 2022