Structure Database (LMSD)

Common Name
Isotriuvaretin
Systematic Name
Synonyms
LM ID
LMPK12120476
Formula
C37H34O7
Exact Mass
Calculate m/z
590.230455
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)
CHUSLHRISJPBMD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C37H34O7/c1-44-37-29(21-26-12-6-8-14-31(26)39)35(42)28(36(43)34(37)33(41)18-15-23-9-3-2-4-10-23)22-27-20-24(16-17-32(27)40)19-25-11-5-7-13-30(25)38/h2-14,16-17,20,38-40,42-43H,15,18-19,21-22H2,1H3
SMILES (Click to copy)
C1C(CCC(=O)C2C(O)=C(CC3C(O)=CC=C(CC4C=CC=CC=4O)C=3)C(O)=C(CC3C=CC=CC=3O)C=2OC)=CC=CC=1

Other Databases

METABOLOMICS ID
FL1DA9NC0010
PubChem CID
367173

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 5
Rotatable Bonds 11
Van der Waals Molecular Volume 551.65
Topological Polar Surface Area 127.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 6.81
Molar Refractivity 168.16

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Updated at
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