Structure Database (LMSD)

Common Name
Aflatoxin B1exo-8,9-epoxide-GSH
Systematic Name
Synonyms
LM ID
LMPK10000005
Status
Active
Exact Mass
Calculate m/z
635.142114
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
LYDBAPNRLUDIAS-NCQSKUNESA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 531.44
Topological Polar Surface Area 258.16
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 1.96
Molar Refractivity 153.25

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Created at
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Updated at
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