Structure Database (LMSD)

Common Name
1a,1b-dihomo-15-deoxy-delta-12,14-PGD2
Systematic Name
1a,1b-dihomo-9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid
Synonyms
  • 1a,1b-dihomo-15-deoxy-delta-12,14-Prostaglandin D2
LM ID
LMFA03010159
Formula
C22H34O4
Exact Mass
Calculate m/z
362.24571
Sum Composition
FA 22:5;O2
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)
FGAVXMGIBNHPKY-PMRZYBNXSA-N
InChi (Click to copy)
InChI=1S/C22H34O4/c1-2-3-4-5-8-11-14-18-19(21(24)17-20(18)23)15-12-9-6-7-10-13-16-22(25)26/h8-9,11-12,14,19,21,24H,2-7,10,13,15-17H2,1H3,(H,25,26)/b11-8+,12-9-,18-14+/t19-,21+/m1/s1
SMILES (Click to copy)
C1(=C/C=C/CCCCC)\C(=O)C[C@H](O)[C@@H]\1C/C=C\CCCCCC(=O)O

Other Databases

CHEBI ID
165317
PubChem CID
16061094

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 398.76
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.27
Molar Refractivity 105.48

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Created at
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Updated at
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