Structure Database (LMSD)

Common Name
2''-O-Galloylisovitexin
Systematic Name
Synonyms
LM ID
LMPK12110273
Formula
C28H24O14
Exact Mass
Calculate m/z
584.116611
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)
VHHCLIKWPGQXHO-YSPTVXTASA-N
InChi (Click to copy)
InChI=1S/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2/t19-,23-,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C4C=C(O)C(O)=C(O)C=4)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0083
PubChem CID
44257729

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 478.94
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.40
Molar Refractivity 142.91

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Created at
-
Updated at
15th Dec 2021