Structure Database (LMSD)

Common Name
Aflatoxin B1
Systematic Name
Synonyms
LM ID
LMPK10000006
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
Status
Curated
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)
OQIQSTLJSLGHID-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
SMILES (Click to copy)
C12=C(OC3OC=CC13)C=C(OC)C1C3CCC(=O)C=3C(=O)OC2=1

Other Databases

Wikipedia
Aflatoxin
KEGG ID
C06800
HMDB ID
HMDB0006552
CHEBI ID
125421
PubChem CID
14403
Cayman ID
11293

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 253.32
Topological Polar Surface Area 79.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.46
Molar Refractivity 79.69

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Created at
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Updated at
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