Structure Database (LMSD)
Common Name
(+)-petromyric acid A
Systematic Name
(2S,3S,5R)-tetrahydro-3-hydroxy-5-[(1R)-1-hydroxyhexyl]-2-furanoctanoic acid
Synonyms
- (+)-PMA
LM ID
LMFA01150073
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of (+)-petromyric acid A
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)
FXZLDZNKMMKORQ-LTIDMASMSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-10-14(19)17-13-15(20)16(23-17)11-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@]1([H])[C@@H](O)C[C@]([H])([C@H](O)CCCCC)O1)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
Rotatable Bonds
13
Van der Waals Molecular Volume
348.91
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.41
Molar Refractivity
91.44
Admin
Created at
23rd Jun 2023
Updated at
23rd Jun 2023