Structure Database (LMSD)
Common Name
9,12,13-TriHOME
Systematic Name
9S,12S,13S-trihydroxy-10E-octadecenoic acid
Synonyms
- Pinellic acid
- Dihydrofulgidic acid
LM ID
LMFA02000014
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of 9,12,13-TriHOME
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)
MDIUMSLCYIJBQC-MVFSOIOZSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Eosinophils synthesize trihydroxyoctadecenoic acids (TriHOMEs) via a 15-lipoxygenase dependent process.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2020
Biochim Biophys Acta Mol Cell Biol Lipids, 2020
Pubmed ID:
31918007
Pinellia ternata
(#199225)
Magnoliopsida
(#3398)
Pinellic acid from the tuber of Pinellia ternata Breitenbach as an effective oral adjuvant for nasal influenza vaccine.,
Int Immunopharmacol, 2002
Int Immunopharmacol, 2002
Pubmed ID:
12349955
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
358.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.88
Molar Refractivity
92.79
Admin
Created at
-
Updated at
-