Structure Database (LMSD)

O HO OH O HO OH HO O O
Common Name
Neosilyhermin B
Systematic Name
Synonyms
LM ID
LMPK12140417
Formula
C25H22O9
Exact Mass
Calculate m/z
466.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
ODFCTVKAFKIYJI-ICEPTDCXSA-N
InChi (Click to copy)
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m0/s1
SMILES (Click to copy)
C1C(O)=CC2O[C@H](C3C4C(CO)C(C5C=CC(O)=C(OC)C=5)OC=4C(O)=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
179168
METABOLOMICS ID
FL2FACNN0004
PubChem CID
42607998

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 399.27
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.72
Molar Refractivity 118.54

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Updated at
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