Structure Database (LMSD)

Common Name
Okanin 4'-(3'',4''-diacetyl-6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120163
Status
Active
Exact Mass
Calculate m/z
680.174125
Formula
C34H32O15
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
UJYBDMFSYTYAFJ-BJBBKTBSSA-N
InChi (Click to copy)
InChI=1S/C34H32O15/c1-17(35)46-32-27(16-45-28(41)14-7-19-3-8-21(37)9-4-19)49-34(31(44)33(32)47-18(2)36)48-26-13-10-22(29(42)30(26)43)23(38)11-5-20-6-12-24(39)25(40)15-20/h3-15,27,31-34,37,39-40,42-44H,16H2,1-2H3/b11-5+,14-7+/t27-,31-,32-,33-,34-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=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
FL1C3CGS0009
PubChem CID
102277007

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 606.87
Topological Polar Surface Area 237.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 4.41
Molar Refractivity 170.46

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Created at
-
Updated at
14th Oct 2021