Structure Database (LMSD)

OH OH OH O O HO HO OH O HO O OH O OH HO OH
Common Name
Okanin 4'-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12120166
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)
RSIUIFIIPQHJPT-GXPKAAGFSA-N
InChi (Click to copy)
InChI=1S/C27H32O16/c28-8-16-20(34)22(36)24(38)26(42-16)40-9-17-21(35)23(37)25(39)27(43-17)41-15-6-3-11(18(32)19(15)33)12(29)4-1-10-2-5-13(30)14(31)7-10/h1-7,16-17,20-28,30-39H,8-9H2/b4-1+/t16-,17-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)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
FL1C3CGS0012
PubChem CID
42607569

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 0.84
Molar Refractivity 146.04

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Created at
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Updated at
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