Structure Database (LMSD)

Common Name
Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Systematic Name
3,4,2',3',4'-Pentahydroxy-4-methoxychalcone 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Synonyms
LM ID
LMPK12120179
Status
Active
Exact Mass
Calculate m/z
668.174125
Formula
C33H32O15
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
CXLJITRXRSNEQL-LJGLFGHZSA-N
InChi (Click to copy)
InChI=1S/C33H32O15/c1-16(34)45-15-26-30(42)31(43)32(48-27(39)12-6-18-4-9-21(36)22(37)13-18)33(47-26)46-25-11-7-19(28(40)29(25)41)20(35)8-3-17-5-10-24(44-2)23(38)14-17/h3-14,26,30-33,36-38,40-43H,15H2,1-2H3/b8-3+,12-6+/t26-,30-,31+,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=C(O)C=3)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)C=CC(C(=O)/C=C/C2C=C(O)C(OC)=CC=2)=C(O)C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C3CGS0025
PubChem CID
15755770

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 592.21
Topological Polar Surface Area 241.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.85
Molar Refractivity 167.47

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Created at
-
Updated at
14th Oct 2021