LIPID MAPS

Structure Database (LMSD)

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Common Name

Hemibourgeanic acid

Systematic Name

3S-hydroxy-2S,4R,6R-trimethyloctanoic acid

Synonyms

LM ID

LMFA01020450

Formula

C₁₁H₂₂O₃

Exact Mass

Calculate m/z

202.156895

Sum Composition

FA 11:0;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ramalina bourgaeana (#643221)

Lecanoromycetes (#147547)

Un nouvel acide aliphatique des lichens, Desmaziera evernioides et Ramalina bourgaeana,
Tetrahedron Letts, 1973

DOI: 10.1016/S0040-4039(01)96014-9

String Representations

InChiKey (Click to copy)

PTBSRFJPVULOFP-IMSYWVGJSA-N

InChi (Click to copy)

InChI=1S/C11H22O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h7-10,12H,5-6H2,1-4H3,(H,13,14)/t7-,8-,9+,10+/m1/s1

SMILES (Click to copy)

C([C@@H](C)[C@@H](O)[C@H](C)C[C@H](C)CC)(=O)O

Other Databases

PubChem CID

14753158

Calculated Physicochemical Properties

Heavy Atoms 14

Rings

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 222.59

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 2.43

Molar Refractivity 56.55

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Created at

1st May 2024

Updated at