Structure Database (LMSD)

HO O OH O HO
Common Name
8-iso-13,14-dihydro-15-keto-PGF2alpha
Systematic Name
9S,11R-dihydroxy-15-oxo-5Z-prostaenoic acid-cyclo[8S,12R]
Synonyms
LM ID
LMFA03110004
Formula
C20H34O5
Exact Mass
Calculate m/z
354.240625
Sum Composition
FA 20:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
VKTIONYPMSCHQI-JPRPWBOBSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17+,18-,19+/m0/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O

References

Other Databases

HMDB ID
HMDB0006562
LIPIDBANK ID
XPR1789
PubChem CID
5283214
Cayman ID
16380

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.05
Molar Refractivity 98.26

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Created at
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Updated at
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