Structure Database (LMSD)

Common Name
2R-hydroxy-goshuyic acid
Systematic Name
2R-hydroxy-5Z,8Z-tetradecadienoic acid
Synonyms
LM ID
LMFA01050602
Formula
C14H24O3
Exact Mass
Calculate m/z
240.172545
Sum Composition
FA 14:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Bacillus (in: firmicutes) (#185979)
Bacilli (#91061)
Glycosylated 24-membered lactones and unsaturated fatty acids from cold-seep-derived Bacillus sp. HDN 20-1259,
Tetrahedron Letts, 2023

String Representations

InChiKey (Click to copy)
HVWBBNKHIIHWCL-UFNCSWJDSA-N
InChi (Click to copy)
InChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h6-7,9-10,13,15H,2-5,8,11-12H2,1H3,(H,16,17)/b7-6-,10-9-/t13-/m1/s1
SMILES (Click to copy)
C([C@H](O)CC/C=C\C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
171116382

Calculated Physicochemical Properties

Heavy Atoms 17
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 269.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.58
Molar Refractivity 70.43

Admin

Created at
3rd Jul 2023
Updated at
3rd Jul 2023