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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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