Structure Database (LMSD)

O O O N O HO HO OH OH OH OH N O O O O O
Common Name
Megalomicin A
Systematic Name
Synonyms
LM ID
LMPK04000026
Formula
C44H80N2O15
Exact Mass
Calculate m/z
876.555873
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)
LRWRQTMTYVZKQW-WWDNQWNISA-N
InChi (Click to copy)
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
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](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

References

Other Databases

KEGG ID
C11985
CHEBI ID
29624
PubChem CID
31864

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 868.89
Topological Polar Surface Area 234.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 17
logP 6.74
Molar Refractivity 231.98

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Created at
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Updated at
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