Structure Database (LMSD)
Common Name
12S-hydroxy-16-heptadecynoic acid
Systematic Name
12S-hydroxy-16-heptadecynoic acid
Synonyms
3D model of 12S-hydroxy-16-heptadecynoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HBFCVDJQUPEEIC-MRXNPFEDSA-N
InChi (Click to copy)
InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h1,16,18H,3-15H2,(H,19,20)/t16-/m1/s1
SMILES (Click to copy)
C(C[C@H](O)CCCC#C)CCCCCCCCC(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Mechanism-based inhibitors of prostaglandin omega-hydroxylase: (R)- and (S)-12-hydroxy-16-heptadecynoic acid and 2,2-dimethyl-12-hydroxy-16-heptadecynoic acid.,
J Med Chem, 1993
J Med Chem, 1993
Pubmed ID:
8496909
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
321.11
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.42
Molar Refractivity
83.01
Admin
Created at
-
Updated at
3rd May 2022