Structure Database (LMSD)

O N O O O O O OH O OH O O N OH O O O O HO
Common Name
Megalomicin C1
Systematic Name
Synonyms
LM ID
LMPK04000028
Formula
C48H84N2O17
Exact Mass
Calculate m/z
960.577003
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)
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
C11987
CHEBI ID
29626
PubChem CID
443562

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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