Structure Database (LMSD)

O OH
Common Name
9Z-heneicosenoic acid
Systematic Name
9Z-heneicosenoic acid
Synonyms
LM ID
LMFA01031301
Formula
C21H40O2
Exact Mass
Calculate m/z
324.30283
Sum Composition
FA 21:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
RHFTWTKMOXRXEI-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h12-13H,2-11,14-20H2,1H3,(H,22,23)/b13-12-
SMILES (Click to copy)
C(CCCCCCC/C=C\CCCCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Ozone-enabled fatty acid discovery reveals unexpected diversity in the human lipidome.,
Nat Commun, 2023
Pubmed ID: 37402773

Other Databases

PubChem CID
139265371

Calculated Physicochemical Properties

Heavy Atoms 23
Rings
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 384.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.28
Molar Refractivity 100.94

Reactions

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Reactions graph legend

Admin

Created at
14th Jul 2023
Updated at
14th Jul 2023