Structure Database (LMSD)
Common Name
Dihydromalyngic acid
Systematic Name
9S,12R,13S-trihydroxy-10E-octadecenoic acid
Synonyms
- 9S,12R,13S-triOH,10t-18:1
LM ID
LMFA02000294
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of Dihydromalyngic 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)
MDIUMSLCYIJBQC-XFMWCYPDSA-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
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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