Structure Database (LMSD)

Common Name
6beta-PGI1
Systematic Name
6S,9R-epoxy-11R,15S-dihydroxy-13E-prostaenoic acid
Synonyms
  • 6beta-Prostaglandin I1
LM ID
LMFA03010129
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

Classification

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

String Representations

InChiKey (Click to copy)
RJADQDXZYFCVHV-DHYPZIFBSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,17+,18+,19+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@H]2O[C@@H](CCCCC(=O)O)C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC

Other Databases

LIPIDBANK ID
XPR1800
PubChem CID
5283108

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 368.51
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.43
Molar Refractivity 98.32

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Created at
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Updated at
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