Structure database (LMSD)

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LM IDLMPK00000001
Common NameZaragozic acid A
Systematic Name1S-((4S-acetoxy-5R-methyl-3-methylene-6-phenylhexyl)-6-(E)-4S,6S-dimethyloct-2-
enoyloxy)-4,7S-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3S,4S,5R-tricarboxylic
acid
SynonymsSqualestatin 1
Exact Mass
690.2888 (neutral)    Calculate m/z:
FormulaC35H46O14
CategoryPolyketides [PK]
Main ClassOther Polyketides [PK00]
Sub Class-
PubChem CID6438355
CAYMAN ID17452
InChIKeyDFKDOZMCHOGOBR-NCSQYGPNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)3
4(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10
-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43
,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
SMILESO1[C@@]2(CCC(=C)[C@H]([C@H](C)CC3C=CC=CC=3)OC(C)=O)[C@@H]([C@H]([C@]1(C(=O)O)[C@
](C(=O)O)([C@@H](C(=O)O)O2)O)OC(/C=C/[C@@H](C)C[C@@H](C)CC)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings3Aromatic Rings1Rotatable Bonds19
 van der Waals
Molecular Volume
662.74Topological Polar
Surface Area
227.56Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
14
 logP4.89Molar
Refractivity
174.36