Structure Database (LMSD)

Common Name
Flemingin A
Systematic Name
Synonyms
LM ID
LMPK12120131
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
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)
TWPVTOUKFXVBKI-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-16(2)7-6-13-25(3)14-12-18-23(29)19(15-22(28)24(18)30-25)21(27)11-10-17-8-4-5-9-20(17)26/h4-5,7-12,14-15,26,28-29H,6,13H2,1-3H3/b11-10+
SMILES (Click to copy)
C1=CC=CC(O)=C1/C=C/C(=O)C1C(O)=C2C=CC(CC/C=C(/C)\C)(OC2=C(O)C=1)C

Other Databases

METABOLOMICS ID
FL1C28NP0001
PubChem CID
15559270

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 399.73
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.90
Molar Refractivity 118.49

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Updated at
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