Structure Database (LMSD)

Common Name
15S-HTPE
Systematic Name
15S-hydroxy-tetracosa-6Z,9Z,12Z,16E,18Z-pentaenoic acid
Synonyms
LM ID
LMFA01050588
Formula
C24H38O3
Exact Mass
Calculate m/z
374.282095
Sum Composition
FA 24:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia numerosa (#668470)
Anthozoa (#6101)
A new antiangiogenic C24 oxylipin from the soft coral Sinularia numerosa.,
Bioorg Med Chem, 2009
Pubmed ID: 19036594

String Representations

InChiKey (Click to copy)
WCPFNHAOKQUJEV-CCRANPHBSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h7-11,14-15,17-18,20,23,25H,2-6,12-13,16,19,21-22H2,1H3,(H,26,27)/b9-7-,10-8-,14-11-,18-15-,20-17+/t23-/m1/s1
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
171118794

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 434.29
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.81
Molar Refractivity 116.32

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Created at
12th Nov 2020
Updated at
13th Nov 2020