Structure Database (LMSD)

Common Name
delta-12-PGD2
Systematic Name
9S,15S-dihydroxy-11-oxo-5Z,12E-prostadienoic acid
Synonyms
  • delta-12-Prostaglandin D2
LM ID
LMFA03010101
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;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)
OBTVQKDILGZFPY-WBYUMCMISA-N
InChi (Click to copy)
InChI=1S/C20H32O5/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/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1
SMILES (Click to copy)
C1(=C/C[C@@H](O)CCCCC)\C(=O)C[C@H](O)[C@@H]\1C/C=C\CCCC(=O)O

Other Databases

LIPIDBANK ID
XPR1771
PubChem CID
5283093
Cayman ID
12650

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.97
Molar Refractivity 98.24

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Created at
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Updated at
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