Structure Database (LMSD)

O OH OH O O O
Common Name
Calophyllic acid
Systematic Name
Synonyms
LM ID
LMPK12100082
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
SSJOJPHKKKSPGS-ATVHPVEESA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-
SMILES (Click to copy)
C12OC(C)C(C)C(=O)C=1C(O)=C(/C(/C1C=CC=CC=1)=C\C(=O)O)C1OC(C)(C)C=CC2=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
178562
METABOLOMICS ID
FLNFA9NP0001
PubChem CID
44257564

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 396.16
Topological Polar Surface Area 97.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.27
Molar Refractivity 117.61

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Created at
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Updated at
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