Structure database (LMSD)

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LM IDLMFA03120028
Common Name12S-acetoxy-punaglandin 1
Systematic Namemethyl 5S,6R,7R,12S-tetraacetoxy-9-oxo-10-chloro-10Z,14Z,17Z-prostatrienoate-
cyclo[8R,12S]
Synonyms-
Exact Mass
598.2181 (neutral)    Calculate m/z:
FormulaC29H39ClO11
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8016
PubChem CID5283243
InChIKeyWSNKKWSUXVPBMX-QIOHZNKMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H39ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(
40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h8-9,11-12,17,23,25,2
7-28H,7,10,13-16H2,1-6H3/b9-8-,12-11-/t23-,25+,27+,28+,29+/m0/s1
SMILES[C@@]1(OC(=O)C)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[
C@@H](OC(C)=O)CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings1Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
586.04Topological Polar
Surface Area
148.57Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
11
 logP5.20Molar
Refractivity
149.31