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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK10000005
Common NameAflatoxin B1exo-8,9-epoxide-GSH
Systematic Name-
Synonyms-
Exact Mass
635.1421 (neutral)    Calculate m/z:
FormulaC27H29N3O13S
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID5460816
KEGG IDC11278
HMDB IDHMDB0060431
InChIKeyLYDBAPNRLUDIAS-NCQSKUNESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?,27+/m1/s1
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SMILES
C(NCC(O)=O)(C(CS[C@@H]1OC2OC3C=C(OC)C4C5CCC(=O)C=5C(=O)OC=4C=3C2[C@H]1O)NC(CCC(N)C(O)=O)=O)=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings2Rotatable Bonds12
 van der Waals
Molecular Volume
531.44Topological Polar
Surface Area
258.16Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP1.96Molar
Refractivity
153.25