Structure Database (LMSD)

Common Name
8S-hydroxy-2E-Decene-4,6-diynoic acid
Systematic Name
8S-hydroxy-2E-Decene-4,6-diynoic acid
Synonyms
LM ID
LMFA01030710
Formula
C10H10O3
Exact Mass
Calculate m/z
178.062995
Sum Composition
FA 10:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
CRRZPEMJSQSTDV-ORZBULNSSA-N
InChi (Click to copy)
InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8-10(12)13/h6,8-9,11H,2H2,1H3,(H,12,13)/b8-6+/t9-/m0/s1
SMILES (Click to copy)
C(/C=C/C#CC#C[C@@H](O)CC)(=O)O

Other Databases

LIPIDAT ID
4550
CHEBI ID
184596
PubChem CID
9543619

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 192.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 0.69
Molar Refractivity 49.14

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Created at
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Updated at
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