Structure Database (LMSD)

Common Name
Okanin 4'-(3'',4'',6''-triacetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12120161
Status
Active
Exact Mass
Calculate m/z
576.14791
Formula
C27H28O14
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)
CKEPCIVNAQZGCM-IBLDPMEOSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C)[C@@H](COC(=O)C)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
FL1C3CGS0007
PubChem CID
14861259

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 510.80
Topological Polar Surface Area 217.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 3.01
Molar Refractivity 138.99

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Created at
-
Updated at
14th Oct 2021