Structure Database (LMSD)
Common Name
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
Systematic Name
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
Synonyms
- (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate
- (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
- (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
LM ID
LMFA01170074
Formula
Exact Mass
Calculate m/z
332.183505
Sum Composition
Status
Active
3D model of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic 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)
DQIHPEKINXOMBM-WBMJQRKESA-N
InChi (Click to copy)
InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1
SMILES (Click to copy)
C(C(O)=O)[C@@](O)(C(O)=O)[C@@H](C(O)=O)CCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
338.97
Topological Polar Surface Area
132.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
2.79
Molar Refractivity
83.70
Admin
Created at
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Updated at
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