Structure Database (LMSD)

Systematic Name
4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-O-(5'''-O-p-cinnamoyl)-apiofuranosyl-(1'''->2'')-glucoside
Synonyms
LM ID
LMPK12120317
Formula
C37H40O15
Exact Mass
Calculate m/z
724.236725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
MIQMXMQBZKPBOW-TWSDJLLJSA-N
InChi (Click to copy)
InChI=1S/C37H40O15/c1-46-24-16-26(40)30(27(17-24)47-2)25(39)14-10-22-8-12-23(13-9-22)50-35-33(32(43)31(42)28(18-38)51-35)52-36-34(44)37(45,20-49-36)19-48-29(41)15-11-21-6-4-3-5-7-21/h3-17,28,31-36,38,40,42-45H,18-20H2,1-2H3/b14-10+,15-11+/t28-,31-,32+,33-,34+,35-,36+,37-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(OC)C(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](COC(/C=C/C5C=CC=CC=5)=O)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1CDAGS0003
PubChem CID
42607627

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 651.69
Topological Polar Surface Area 224.27
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 4.36
Molar Refractivity 186.98

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Created at
-
Updated at
14th Oct 2021