Structure database (LMSD)

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LM IDLMPK04000027
Common NameMegalomicin B
Systematic Name-
Synonyms-
Exact Mass
918.5664 (neutral)    Calculate m/z:
FormulaC46H82N2O16
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID443561
KEGG IDC11986
InChIKeyWJOASKOPJZDBAH-WKBCHECCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/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](OC(=O)C)[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 Atoms64Rings4Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
909.64Topological Polar
Surface Area
240.96Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
18
 logP7.31Molar
Refractivity
241.53