Structure Database (LMSD)

O O O N O HO OH O OH O OH N O O O O O HO
Common Name
Megalomicin B
Systematic Name
Synonyms
LM ID
LMPK04000027
Formula
C46H82N2O16
Exact Mass
Calculate m/z
918.566438
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
WJOASKOPJZDBAH-WKBCHECCSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
C11986
CHEBI ID
29625
PubChem CID
443561

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 4
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 909.64
Topological Polar Surface Area 240.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 18
logP 7.31
Molar Refractivity 241.53

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Created at
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Updated at
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