Structure Database (LMSD)

Common Name
Loropetalin D
Systematic Name
Synonyms
  • Kaempferol 3-(2'',6''-digalloylglucoside)
LM ID
LMPK12111936
Formula
C35H28O19
Exact Mass
Calculate m/z
752.122485
Status
Active
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)
GAWOMYRLBFCSGL-LYCJLDPISA-N
InChi (Click to copy)
InChI=1S/C35H28O19/c36-15-3-1-12(2-4-15)30-31(28(46)24-17(38)9-16(37)10-22(24)51-30)54-35-32(53-34(49)14-7-20(41)26(44)21(42)8-14)29(47)27(45)23(52-35)11-50-33(48)13-5-18(39)25(43)19(40)6-13/h1-10,23,27,29,32,35-45,47H,11H2/t23-,27-,29+,32-,35+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C3C=C(O)C(O)=C(O)C=3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0101
PubChem CID
101936037

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 5
Rotatable Bonds 10
Van der Waals Molecular Volume 610.17
Topological Polar Surface Area 325.87
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 4.34
Molar Refractivity 179.73

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Created at
-
Updated at
9th Jan 2022