Structure Database (LMSD)

O O HO OH HO HO O OH OH O
Common Name
Neosakuranin
Systematic Name
Synonyms
LM ID
LMPK12120306
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
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)
MNYVBVCMMNPLJI-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+
SMILES (Click to copy)
C1(OC)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(OC2OC(CO)C(O)C(O)C2O)C=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0037509
CHEBI ID
173296
METABOLOMICS ID
FL1CCAGS0001
PubChem CID
14524443

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 397.06
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.90
Molar Refractivity 113.58

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Created at
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Updated at
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