Structure Database (LMSD)

HO O HO O O O O HO O O O HO NH 2 OH OH OH
Common Name
Fumonisin C1
Systematic Name
Synonyms
LM ID
LMSP01080027
Formula
C33H57NO15
Exact Mass
Calculate m/z
707.372824
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

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
169843
PubChem CID
42608361

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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