Structure Database (LMSD)

Common Name
FAHFA 16:1/34O(FA 34:1)
Systematic Name
25Z(34-(9Z-hexadecenoyloxy)tetratriacontenoic acid
Synonyms
  • WE(34:1(9Z,34COOH)/16:1(9Z))
  • 34-carboxy-(tritriacont-9Z-enyl) palmitoleate
  • 34-carboxy-(tritriacont-9Z-enyl) 9Z-hexadecenoate
LM ID
LMFA07090162
Formula
C50H94O4
Exact Mass
Calculate m/z
758.71521
Sum Composition
FAHFA 50:2;O
Abbrev Chains
FAHFA 16:1/34:1;O
Status
Curated
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)
VLMHZJCXHCVEFF-ZSCFUUIFSA-N
InChi (Click to copy)
InChI=1S/C50H94O4/c1-2-3-4-5-6-7-8-28-32-35-38-41-44-47-50(53)54-48-45-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-31-34-37-40-43-46-49(51)52/h7-8,23,25H,2-6,9-22,24,26-48H2,1H3,(H,51,52)/b8-7-,25-23-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCC)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

Other Databases

PubChem CID
137323836

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 898.16
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 17.42
Molar Refractivity 236.95

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Created at
-
Updated at
14th Jun 2023