Structure Database (LMSD)
Common Name
9,12,13-TriHOME-[13C]3
Systematic Name
9S,12S,13S-trihydroxy-10E-octadecenoic acid-[13C]3
Synonyms
LM ID
LMFA02000490
Formula
C15[13C]3H34O5
Exact Mass
Calculate m/z
333.250691
Status
Curated
3D model of 9,12,13-TriHOME-[13C]3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
MDIUMSLCYIJBQC-PCDBWTEISA-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/i14+1,16+1,17+1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=[13CH]/[13C@H](O)[13C@@H](O)CCCCC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
Aromatic Rings
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
22nd Jan 2025
Updated at
22nd Jan 2025