Structure Database (LMSD)

Common Name
FAHFA 18:1/34O(FA 34:1)
Systematic Name
25Z-34-(9Z-octadecenoyloxy)tetratriacontenoic acid
Synonyms
  • WE(34:1(9E,34COOH)/18:1(9Z))
  • 34-carboxy-(tritriacont-9Z-enyl) oleate
  • 34-carboxy-(tritriacont-9Z-enyl) 9Z-octadecenoate
LM ID
LMFA07090157
Formula
C52H98O4
Exact Mass
Calculate m/z
786.74651
Sum Composition
FAHFA 52:2;O
Abbrev Chains
FAHFA 18:1/34:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Mass spectrometry-directed structure elucidation and total synthesis of ultra-long chain (O-acyl)-ω-hydroxy fatty acids.,
J Lipid Res, 2018
Pubmed ID: 29907595

String Representations

InChiKey (Click to copy)
JXESIIBVTYDBIB-BUMYNPPDSA-N
InChi (Click to copy)
InChI=1S/C52H98O4/c1-2-3-4-5-6-7-8-9-27-31-34-37-40-43-46-49-52(55)56-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51(53)54/h9,24,26-27H,2-8,10-23,25,28-50H2,1H3,(H,53,54)/b26-24-,27-9-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

Other Databases

PubChem CID
137323831

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 932.76
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 18.20
Molar Refractivity 246.19

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Created at
-
Updated at
14th Jun 2023