Structure Database (LMSD)

Common Name
Isochapelieric acid methyl ester
Systematic Name
Synonyms
LM ID
LMPK12100080
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RAHPEWVPJAMHRZ-DYNVDGSKSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3/t14-,15+,18?/m0/s1
SMILES (Click to copy)
C1C2C(O)=C3C(=O)[C@@H](C)[C@@H](C)OC3=C(C(CC(=O)OC)C3C=CC=CC=3)C=2OC(C)(C)C=1

Other Databases

CHEBI ID
185729
METABOLOMICS ID
FLNF19NP0001
PubChem CID
44257562

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 416.10
Topological Polar Surface Area 86.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.44
Molar Refractivity 121.37

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Updated at
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