Structure Database (LMSD)

HO HO O O O O HO O O O HO NH 2 OH O
Common Name
Fumonisin C4
Systematic Name
Synonyms
LM ID
LMSP01080030
Formula
C33H57NO13
Exact Mass
Calculate m/z
675.382994
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)
XRBVYXJCGATDLV-RVOPWPSLSA-N
InChi (Click to copy)
InChI=1S/C33H57NO13/c1-4-5-13-22(3)31(47-30(41)19-24(33(44)45)17-28(38)39)26(46-29(40)18-23(32(42)43)16-27(36)37)15-21(2)12-10-8-6-7-9-11-14-25(35)20-34/h21-26,31,35H,4-20,34H2,1-3H3,(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t21-,22+,23+,24+,25-,26-,31+/m0/s1
SMILES (Click to copy)
C(N)[C@@H](O)CCCCCCCC[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

PubChem CID
42608364

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 688.89
Topological Polar Surface Area 248.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 5.38
Molar Refractivity 172.24

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Created at
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Updated at
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