Structure Database (LMSD)

O HO HO OH O HO HO OH OH HO O OH O OH O OH
Common Name
Okanin 3',4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12120164
Formula
C27H32O16
Exact Mass
Calculate m/z
612.16904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WHEBILOMSWILSO-DAFODLJHSA-N
InChi (Click to copy)
InChI=1S/C27H32O16/c28-8-16-19(34)21(36)23(38)26(41-16)40-15-6-3-11(12(30)4-1-10-2-5-13(31)14(32)7-10)18(33)25(15)43-27-24(39)22(37)20(35)17(9-29)42-27/h1-7,16-17,19-24,26-29,31-39H,8-9H2/b4-1+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1OC1OC(CO)C(O)C(O)C1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C3CGS0010
PubChem CID
14213553

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 523.94
Topological Polar Surface Area 280.66
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 0.49
Molar Refractivity 146.13

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Created at
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Updated at
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