Structure database (LMSD)

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LM IDLMFA03120029
Common Namepunaglandin 2
Systematic Namemethyl 5S,6R,7R-triacetoxy-9-oxo-10-chloro-12S-hydroxy-10Z,14Z-prostadienoate-
cyclo[8R,12S]
Synonyms-
Exact Mass
558.2232 (neutral)    Calculate m/z:
FormulaC27H39ClO10
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8017
PubChem CID5283244
InChIKeyJJPYFSVYYQRFTK-BWCUSQEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)3
1)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,
12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
SMILES[C@@]1(O)(C/C=C\CCCCC)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 Atoms38Rings1Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
547.93Topological Polar
Surface Area
142.50Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
10
 logP4.85Molar
Refractivity
139.86