Structure Database (LMSD)

Common Name
(9S,13R,16R)-d10-12-PhytoF[12S,15R]
Systematic Name
(S,E)-9-hydroxy-11-((2S,3R,5R)-3-hydroxy-5-((R)-1-hydroxypropyl)tetrahydrofuran-2-yl)undec-10-enoic acid
Synonyms
LM ID
LMFA02040054
Formula
C18H32O6
Exact Mass
Calculate m/z
344.21989
Sum Composition
FA 18:2;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytofurans [FA0204]

String Representations

InChiKey (Click to copy)
BHWUKOCNOLCGLB-IJKMCFRVSA-N
InChi (Click to copy)
InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15+,16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@]1([H])O[C@@]([H])([C@H](O)CC)C[C@H]1O)(=O)O

Other Databases

PubChem CID
131839921

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 355.06
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.44
Molar Refractivity 93.24

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Created at
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Updated at
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