Structure database (LMSD)

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LM IDLMPK04000026
Common NameMegalomicin A
Systematic Name-
Synonyms-
Exact Mass
876.5559 (neutral)    Calculate m/z:
FormulaC44H80N2O15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID31864
KEGG IDC11985
CHEBI ID29624
InChIKeyLRWRQTMTYVZKQW-WWDNQWNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1
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SMILES
O1[C@H]([C@@H]([C@@H](C[C@@H]1O[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]([C@@](O)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@@](O)(C)C2)C)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1O)C)O)N(C)C)O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
868.89Topological Polar
Surface Area
234.89Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
17
 logP6.74Molar
Refractivity
231.98