Structure Database (LMSD)

Common Name
Dillenetin 3-neohesperidoside
Systematic Name
Synonyms
  • Quercetin 3',4'-dimethyl ether 3-neohesperidoside
LM ID
LMPK12110608
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VVPNVCFMXIBGMP-JFJUKJKOSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-23(37)20(34)17(9-30)43-29(27)44-26-21(35)18-13(32)7-12(31)8-16(18)42-25(26)11-4-5-14(39-2)15(6-11)40-3/h4-8,10,17,19-20,22-24,27-34,36-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(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](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAFGL0001
PubChem CID
102158637

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.97
Molar Refractivity 155.69

Admin

Created at
-
Updated at
26th Oct 2021