Structure Database (LMSD)

Common Name
6-hydroxy-3,7-dimethyloctanoic acid
Systematic Name
6-hydroxy-3,7-dimethyloctanoic acid
Synonyms
LM ID
LMFA01050370
Formula
C10H20O3
Exact Mass
Calculate m/z
188.141245
Sum Composition
FA 10:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
IQBGVZDRJBTLDN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)
SMILES (Click to copy)
C(O)(CC(CCC(C(C)C)O)C)=O

Other Databases

KEGG ID
C18067
CHEBI ID
50451
PubChem CID
23422948

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 205.29
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.18
Molar Refractivity 52.01

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Updated at
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