Structure Database (LMSD)

Common Name
Fumonisin C2
Systematic Name
Synonyms
LM ID
LMSP01080028
Status
Active
Exact Mass
Calculate m/z
691.377909
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)
QYKFBSMPFHDZBZ-SOBJHFRFSA-N
InChi (Click to copy)
InChI=1S/C33H57NO14/c1-4-5-11-21(3)31(48-30(42)17-23(33(45)46)15-28(39)40)26(47-29(41)16-22(32(43)44)14-27(37)38)13-20(2)10-8-6-7-9-12-24(35)18-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21+,22+,23+,24+,25-,26-,31+/m0/s1
SMILES (Click to copy)
C(N)[C@@H](O)C[C@H](O)CCCCCC[C@H](C)C[C@H](OC(=O)C[C@H](C(O)=O)CC(=O)O)[C@H](OC(=O)C[C@H](C(O)=O)CC(=O)O)[C@H](C)CCCC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 697.68
Topological Polar Surface Area 268.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.64
Molar Refractivity 174.15

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Created at
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Updated at
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