LIPID MAPS

Structure Database (LMSD)

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Common Name

Zizanoic acid

Systematic Name

(+)-6(13)-zizene-12-oic acid

Synonyms

LM ID

LMPR0103700010

Formula

C₁₅H₂₂O₂

Exact Mass

Calculate m/z

234.16198

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Chrysopogon zizanioides (#167337)

Magnoliopsida (#3398)

Sesquiterpenoids of vetiver oil—I: The structures of zizanoic acid and related constituents,
Tetrahedron, 1973

DOI: 10.1016/0040-4020(73)80044-4

String Representations

InChiKey (Click to copy)

IJGMVUXEZUEDJR-NOFREYILSA-N

InChi (Click to copy)

InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10?,11-,12-,15-/m1/s1

SMILES (Click to copy)

[C@]123CC[C@H](C(C)(C)C(=C)[C@@]1([H])CC[C@@H]2C(=O)O)C3

Other Databases

PubChem CID

98117949

Calculated Physicochemical Properties

Heavy Atoms 17

Rings 3

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 243.28

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 3.48

Molar Refractivity 66.54

Admin

Created at

15th May 2025

Updated at