Structure Database (LMSD)

Systematic Name
2',4',6',3-Tetrahydroxy-3'-geranyl-6'',6''-dimethylpyrano[2'',3'':4,5]dihydrochalcone
Synonyms
LM ID
LMPK12120533
Formula
C30H36O6
Exact Mass
Calculate m/z
492.25119
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LEVMXFZLHWQXFZ-DJKKODMXSA-N
InChi (Click to copy)
InChI=1S/C30H36O6/c1-18(2)7-6-8-19(3)9-11-22-24(32)17-25(33)27(28(22)35)23(31)12-10-20-15-21-13-14-30(4,5)36-29(21)26(34)16-20/h7,9,13-17,32-35H,6,8,10-12H2,1-5H3/b19-9+
SMILES (Click to copy)
C1(O)C(C/C=C(/CC/C=C(/C)\C)\C)=C(O)C(C(=O)CCC2C=C(O)C3OC(C)(C)C=CC=3C=2)=C(O)C=1

Other Databases

CHEBI ID
184727
METABOLOMICS ID
FL1DACNP0001
PubChem CID
42607704

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 495.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 7.03
Molar Refractivity 142.57

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Updated at
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