Structure Database (LMSD)

Common Name
18-hydroxy-9S,10R-dihydroxy-stearic acid
Systematic Name
18-hydroxy-9S,10R-dihydroxy-octadecanoic acid
Synonyms
LM ID
LMFA02000005
Formula
C18H36O5
Exact Mass
Calculate m/z
332.256275
Sum Composition
FA 18:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
OISFHODBOQNZAG-SJORKVTESA-N
InChi (Click to copy)
InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)/t16-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@H](O)CCCCCCCCO)(=O)O

Other Databases

CHEBI ID
185073
PubChem CID
16061047

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 361.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.10
Molar Refractivity 92.89

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Created at
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Updated at
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