Structure Database (LMSD)

Common Name
Fumonisin C1
Systematic Name
Synonyms
LM ID
LMSP01080027
Status
Active
Exact Mass
Calculate m/z
707.372824
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)
IPHITBYESVEIQT-OQOKJIHQSA-N
InChi (Click to copy)
InChI=1S/C33H57NO15/c1-4-5-8-20(3)31(49-30(43)16-22(33(46)47)14-28(40)41)26(48-29(42)15-21(32(44)45)13-27(38)39)12-19(2)11-23(35)9-6-7-10-24(36)17-25(37)18-34/h19-26,31,35-37H,4-18,34H2,1-3H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t19-,20+,21+,22+,23+,24+,25-,26-,31+/m0/s1
SMILES (Click to copy)
C(N)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[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 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 706.47
Topological Polar Surface Area 288.51
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.89
Molar Refractivity 176.05

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Created at
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Updated at
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