Structure Database (LMSD)

OH OH OH O OH
Common Name
9S,10S,11R-trihydroxy-12Z-octadecenoic acid
Systematic Name
9S,10S,11R-trihydroxy-12Z-octadecenoic acid
Synonyms
LM ID
LMFA02000011
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FA 18:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JHGVFGJXFVIYSM-BSHMHQBXSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCC)(=O)O

References

Other Databases

CHEBI ID
138082
PubChem CID
16061050

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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