Structure Database (LMSD)

Common Name
Megalomicin C1
Systematic Name
Synonyms
LM ID
LMPK04000028
Status
Active
Exact Mass
Calculate m/z
960.577003
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NGOSGEYHKQYUTN-XIBKBKGSSA-N
InChi (Click to copy)
InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/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)C)[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

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 4
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 950.39
Topological Polar Surface Area 247.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 19
logP 7.88
Molar Refractivity 251.08

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Created at
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Updated at
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