Structure Database (LMSD)

Common Name
Megalomicin C2
Systematic Name
Synonyms
LM ID
LMPK04000029
Formula
C49H86N2O17
Exact Mass
Calculate m/z
974.592653
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
UAXBWJGWBJFVPK-ADJRBOKUSA-N
InChi (Click to copy)
InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1
SMILES (Click to copy)
O1[C@@H](O[C@]2(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]3O[C@H]([C@H](OC(=O)CC)[C@@](OC(=O)C)(C)C3)C)[C@H](C)[C@H]2O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)O)C[C@@H](N(C)C)[C@@H](O)[C@@H]1C

Other Databases

KEGG ID
C11988
CHEBI ID
29627
PubChem CID
443563

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 4
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 967.69
Topological Polar Surface Area 247.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 19
logP 8.27
Molar Refractivity 255.70

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Created at
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Updated at
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