Structure Database (LMSD)

O OH OH HO
Common Name
11-deoxy-11-methylene-PGD2
Systematic Name
9S,15S-dihydroxy-11-methylene-5Z,13E-prostadienoic acid
Synonyms
  • 11-deoxy-11-methylene-Prostaglandin D2
LM ID
LMFA03010103
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Sum Composition
FA 21:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
ROZAFJXVUNORLT-SFIVEXQWSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

References

Other Databases

CHEBI ID
184260
LIPIDBANK ID
XPR1773
PubChem CID
5283095
Cayman ID
12410

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 384.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.81
Molar Refractivity 102.30

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Created at
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Updated at
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