Structure database (LMSD)

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LM IDLMFA03120024
Common Name4-epi-clavulone III
Systematic Namemethyl 4S,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms-
Exact Mass
446.2305 (neutral)    Calculate m/z:
FormulaC25H34O7
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8043
PubChem CID5283239
InChIKeyQXSYLWTUKSQQCP-HLHGYDSDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21
(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,
22-13+/t21-,25+/m1/s1
SMILES[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@@H](OC(C)=O)CCC(OC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings1Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
469.11Topological Polar
Surface Area
95.97Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP4.89Molar
Refractivity
121.59