Structure Database (LMSD)

Common Name
Isorhamnetin 4'-neohesperidoside
Systematic Name
Synonyms
  • Crosatoside A
LM ID
LMPK12112374
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
Status
Curated
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KBVVGMZQNYSITN-PDDXIVOGSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,24+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGS0017
PubChem CID
102153720

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.66
Molar Refractivity 150.80

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Created at
-
Updated at
26th Oct 2021