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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000056
Common NameTautomycetin
Systematic Name-
Synonyms-
Exact Mass
606.3404 (neutral)    Calculate m/z:
FormulaC33H50O10
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID16759609
InChIKeyVAIBGAONSFVVKI-CIFLJJJCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
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SMILES
C1(C)C(=O)OC(=O)C=1[C@H](O)CC(=O)O[C@H](C)[C@@H](C)[C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)C[C@@H](C)CC(=O)/C=C(\CC)/C=C
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StatusActive
ReferencesMicrobiology, 2007, 153, 1095-1102
Calculated physicochemical properties (?):
 Heavy Atoms43Rings1Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
633.88Topological Polar
Surface Area
166.57Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP5.09Molar
Refractivity
162.36