Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK06000002
Common NameAmphotericin B (W)
Systematic Name-
Synonyms-
Exact Mass
923.4879 (neutral)    Calculate m/z:
FormulaC47H73NO17
CategoryPolyketides [PK]
Main ClassPolyenes [PK06]
Sub Class-
PubChem CID5280965
KEGG IDC06573
HMDB IDHMDB0014819
CAYMAN ID11636
InChIKeyAPKFDSVGJQXUKY-INPOYWNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41
(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35
(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-
54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18
-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47
+/m0/s1
SMILES[C@]12([H])C[C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[
C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@](C[C@H](O)[C@H]1C(=O)O)(O)O2)C
)O[C@@H]1O[C@@H]([C@@H](O)[C@H](N)[C@@H]1O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
921.25Topological Polar
Surface Area
325.82Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
17
 logP5.29Molar
Refractivity
245.18