Structure Database (LMSD)

Common Name
Noranhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111714
Formula
C32H38O14
Exact Mass
Calculate m/z
646.226161
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)
ZRCODBBSMJOEAY-NLDOALJTSA-N
InChi (Click to copy)
InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-23(38)29(27(44-28(17)20)15-6-8-16(33)9-7-15)45-32-30(25(40)22(37)14(4)43-32)46-31-26(41)24(39)21(36)13(3)42-31/h5-9,11,13-14,21-22,24-26,30-37,39-41H,10H2,1-4H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(O)=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
FL5FAAGI0006
PubChem CID
101620921

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 566.96
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.91
Molar Refractivity 165.48

Admin

Created at
-
Updated at
9th Jan 2022