Structure Database (LMSD)

Common Name
5,8,12-Trihydroxy-9-octadecenoic acid
Systematic Name
5,8,12-Trihydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01050543
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
LGADJSRSYLFTSG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)
SMILES (Click to copy)
C(CCCC(O)CCC(O)C=CCC(O)CCCCCC)(=O)O

References

Other Databases

PubChem CID
PlantFA ID

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

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Created at
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Updated at
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