Structure Database (LMSD)

Common Name
3,4-Dihydroxyrottlerin
Systematic Name
Synonyms
LM ID
LMPK12120269
Formula
C30H28O10
Exact Mass
Calculate m/z
548.16825
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)
LXWIYZXWHIMUOX-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+
SMILES (Click to copy)
C1=CC(O)=C(O)C=C1/C=C/C(=O)C1C(O)=C(CC2C(O)=C(C)C(O)=C(C(=O)C)C=2O)C(O)=C2C=CC(C)(C)OC=12

Other Databases

CHEBI ID
192400
METABOLOMICS ID
FL1CACNP0001
PubChem CID
5316826

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 499.00
Topological Polar Surface Area 187.05
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 5.09
Molar Refractivity 146.14

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Updated at
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