LIPID MAPS

Structure Database (LMSD)

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Common Name

Macrophyllic acid D

Systematic Name

Synonyms

LM ID

LMPR01030050

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)

CZFYTAOSDOKUHD-OHSMQCEASA-N

InChi (Click to copy)

InChI=1S/C15H22O3/c1-13-7-3-8-14(2)15(13,18-14)10-11(6-9-13)4-5-12(16)17/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)/b5-4+/t11-,13-,14+,15-/m1/s1

SMILES (Click to copy)

C1C[C@]2(C)CC[C@@H](/C=C/C(=O)O)C[C@]32O[C@@]3(C)C1

Other Databases

PubChem CID

15886999

Calculated Physicochemical Properties

Heavy Atoms 18

Rings 3

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 252.07

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 3.72

Molar Refractivity 69.32

Admin

Created at

11th May 2021

Updated at