Structure Database (LMSD)

Common Name
Corniculatusin 3,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12113186
Formula
C28H32O18
Exact Mass
Calculate m/z
656.15887
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)
LUVSDJOIIMWTIG-IJBXCHOPSA-N
InChi (Click to copy)
InChI=1S/C28H32O18/c1-41-24-12(42-27-21(39)19(37)16(34)13(6-29)43-27)5-11(33)15-18(36)26(46-28-22(40)20(38)17(35)14(7-30)44-28)23(45-25(15)24)8-2-3-9(31)10(32)4-8/h2-5,13-14,16-17,19-22,27-35,37-40H,6-7H2,1H3/t13-,14-,16-,17-,19+,20+,21-,22-,27-,28+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0007
PubChem CID
102403046

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.56
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.28
Molar Refractivity 154.46

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Created at
-
Updated at
19th Oct 2021