Structure Database (LMSD)

Common Name
methyl-2R-hydroxy-goshuyic acid
Systematic Name
methyl 2R-hydroxy-5Z,8Z-tetradecadienoate
Synonyms
  • SFE15:2
  • O
  • SFE 1:0/14:2
  • O
LM ID
LMFA07100007
Formula
C15H26O3
Exact Mass
Calculate m/z
254.188195
Sum Composition
SFE 15:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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)
YYDFAHOVAQTTJY-FFFXRQPCSA-N
InChi (Click to copy)
InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h7-8,10-11,14,16H,3-6,9,12-13H2,1-2H3/b8-7-,11-10-/t14-/m1/s1
SMILES (Click to copy)
C([C@H](O)CC/C=C\C/C=C\CCCCC)(=O)OC

Other Databases

PubChem CID
171116396

Calculated Physicochemical Properties

Heavy Atoms 18
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 286.51
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.67
Molar Refractivity 74.81

Admin

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