Structure Database (LMSD)

Common Name
Diisopentyl thiomalate
Systematic Name
1,4-bis(3-methylbutyl) 2-sulfanylbutanedioate
Synonyms
LM ID
LMFA07010835
Formula
C14H26O4S
Exact Mass
Calculate m/z
290.155182
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Thia fatty acids [FA0113]

String Representations

InChiKey (Click to copy)
HHNLQBYPOOATIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3
SMILES (Click to copy)
O=C(CC(C(OCCC(C)C)=O)S)OCCC(C)C

Other Databases

HMDB ID
HMDB0032223
CHEBI ID
174766
PubChem CID
106530

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 299.15
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.71
Molar Refractivity 79.71

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Created at
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Updated at
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