Structure Database (LMSD)

Systematic Name
4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl-6''-O-acetyl)glucoside
Synonyms
LM ID
LMPK12120149
Formula
C32H30O13
Exact Mass
Calculate m/z
622.168645
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)
MNTAKHYEMJWPAC-SHVUDZGFSA-N
InChi (Click to copy)
InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL1C3AGS0004
PubChem CID
10908299

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 557.33
Topological Polar Surface Area 211.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.14
Molar Refractivity 159.25

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Created at
-
Updated at
5th Oct 2021