Structure Database (LMSD)
Common Name
9R,10S,13S-trihydroxyoctadec-11E-enoic acid
Systematic Name
9R,10S,13S-trihydroxy-11E-octadecenoic acid
Synonyms
- 9R,10S,13S-11E-TriHOME
LM ID
LMFA02000335
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of 9R,10S,13S-trihydroxyoctadec-11E-enoic 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)
NTVFQBIHLSPEGQ-XFMWCYPDSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17-/m0/s1
SMILES (Click to copy)
C(C)CCC[C@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
An LC-MS/MS workflow to characterize 16 regio- and stereoisomeric trihydroxyoctadecenoic acids.,
J Lipid Res, 2018
J Lipid Res, 2018
Pubmed ID:
30065010
DOI:
10.1194/jlr.D087429
Other Databases
PubChem CID
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
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Updated at
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