Structure Database (LMSD)

Common Name
Syringetin 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112491
Formula
C25H26O14
Exact Mass
Calculate m/z
550.13226
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)
IOLRVMUSXRTPCM-LRNMXWLESA-N
InChi (Click to copy)
InChI=1S/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3/t16-,19-,21+,22-,25+/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](O)[C@@H](COC(C)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAIGL0004
PubChem CID
76328881

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 458.22
Topological Polar Surface Area 216.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.96
Molar Refractivity 133.12

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Created at
-
Updated at
3rd Jan 2022