Structure Database (LMSD)

Common Name
Syringetin 3-(6'''-acetylglucosyl)(1->3)-galactoside
Systematic Name
Synonyms
  • Myricetin 3',5'-dimethyl ether 3-(6''-acetylglucosyl)-(1->3)-galactoside
LM ID
LMPK12112485
Formula
C31H36O19
Exact Mass
Calculate m/z
712.185085
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)
BHRTWWYZDFOMPD-QVGLHZPJSA-N
InChi (Click to copy)
InChI=1S/C31H36O19/c1-10(33)45-9-18-21(37)24(40)25(41)30(48-18)49-28-22(38)17(8-32)47-31(26(28)42)50-29-23(39)19-13(35)6-12(34)7-14(19)46-27(29)11-4-15(43-2)20(36)16(5-11)44-3/h4-7,17-18,21-22,24-26,28,30-32,34-38,40-42H,8-9H2,1-3H3/t17-,18-,21-,22+,24+,25-,26-,28+,30+,31+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O4)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAIGA0002
PubChem CID
101618934

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 593.61
Topological Polar Surface Area 298.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 2.50
Molar Refractivity 168.80

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Created at
-
Updated at
13th Dec 2021