Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA03010022
Common Name	13,14-dihydro-15-keto-PGD2
Systematic Name	11,15-dioxo-9S-hydroxy-5Z-prostenoic acid
Synonyms	13,14-dihydro-15-keto-Prostaglandin D2; dhk-PGD2
Exact Mass	352.2250 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H32O5
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Prostaglandins [FA0301]
LIPIDBANK ID	XPR1704
PubChem CID	5283036
HMDB ID	HMDB0060042
CAYMAN ID	10007208
InChIKey	VSRXYLYXIXYEST-KZTWKYQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-2 0(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1
SMILES	[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
MS Standard	View lipid standard
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 25 Rings 1 Aromatic Rings 0 Rotatable Bonds 13   van der Waals Molecular Volume 375.59 Topological Polar Surface Area 91.67 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 5   logP 3.97 Molar Refractivity 96.75