Structure database (LMSD)

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LM IDLMPK09000002
Common NameLasalocid A
Systematic Name-
Synonyms-
Exact Mass
590.3819 (neutral)    Calculate m/z:
FormulaC34H54O8
CategoryPolyketides [PK]
Main ClassPolyether antibiotics [PK09]
Sub Class-
PubChem CID5360807
CAYMAN ID15505
InChIKeyBBMULGJBVDDDNI-OWKLGTHSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-2
6)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23
,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,
28+,31+,33-,34+/m1/s1
SMILESC1(C(C(O)=O)=C(O)C(C)=CC=1)CC[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@H]([C@]1([H])[C@@
H](C)C[C@@](CC)([C@@]2([H])CC[C@](O)(CC)[C@H](C)O2)O1)CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings3Aromatic Rings1Rotatable Bonds13
 van der Waals
Molecular Volume
605.90Topological Polar
Surface Area
137.66Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP7.56Molar
Refractivity
164.80