Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK06000005
Common NameNystatin A3
Systematic Name-
Synonyms-
Exact Mass
1055.5665 (neutral)    Calculate m/z:
FormulaC53H85NO20
CategoryPolyketides [PK]
Main ClassPolyenes [PK06]
Sub Class-
PubChem CID11953998
KEGG IDC12156
InChIKeyIKYMLQOHQLVORI-PLAPNZKPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)4
6(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-2
0-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)
70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67
)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,3
8+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
SMILESO1[C@H](C)[C@H]([C@H](N)[C@@H]([C@@H]1O[C@H]1C=CC=CC=CC=CCCC=CC=C[C@@H]([C@@H](O
C2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](
O)CC[C@@H](O)[C@H](O)C[C@@]2(C[C@H](O)[C@@H](C(=O)O)[C@]([H])(C1)O2)O)C)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms74Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
1041.70Topological Polar
Surface Area
366.58Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
20
 logP6.54Molar
Refractivity
277.16