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Structure Database (LMSD)

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Common Name

Macrophyllic acid C

Systematic Name

Synonyms

LM ID

LMPR01030048

Formula

C₁₅H₂₂O₃

Exact Mass

Calculate m/z

250.156895

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Inula (#41589)

Magnoliopsida (#3398)

The structures and absolute configurations of macrophyllic acids A–E, five new rearranged eudesmane sesquiterpene acids from the bark of Inula macrophylla,
Tetrahedron Letts, 2000

DOI: 10.1016/S0040-4039(00)00172-6

String Representations

InChiKey (Click to copy)

OKSWDWBXHMOVCG-CGQSYGMKSA-N

InChi (Click to copy)

InChI=1S/C15H22O3/c1-11-4-3-8-14(2)9-7-12(5-6-13(16)17)10-15(11,14)18/h5-6,12,18H,1,3-4,7-10H2,2H3,(H,16,17)/b6-5+/t12-,14-,15-/m1/s1

SMILES (Click to copy)

C1C[C@]2(C)CC[C@@H](/C=C/C(=O)O)C[C@@]2(O)C(=C)C1

Other Databases

PubChem CID

15886998

Calculated Physicochemical Properties

Heavy Atoms 18

Rings 2

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 261.79

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 3.19

Molar Refractivity 70.68

Admin

Created at

11th May 2021

Updated at