Structure Database (LMSD)

Common Name
Aflatoxin B1exo-8,9-epoxide-GSH
Systematic Name
Synonyms
LM ID
LMPK10000005
Formula
C27H29N3O13S
Exact Mass
Calculate m/z
635.142114
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aflatoxins and related substances [PK10]

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

Other Databases

KEGG ID
C11278
HMDB ID
HMDB0060431
PubChem CID
5460816

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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