Structure Database (LMSD)

Common Name
13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Systematic Name
13-hydroxy-9-methoxy-10-oxo-11E-octadecenoic acid
Synonyms
LM ID
LMFA02000288
Status
Active
Exact Mass
Calculate m/z
342.240625
Formula
C19H34O5
Abbrev
FA 19:2;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
VFSWPXFUIZSPGW-CCEZHUSRSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
SMILES (Click to copy)
CCCCCC(O)/C=C/C(C(OC)CCCCCCCC(O)=O)=O

References

Other Databases

HMDB ID
HMDB0040901
CHEBI ID
171679
PubChem CID
6366720

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 373.29
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.46
Molar Refractivity 96.07

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Created at
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Updated at
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