Structure Database (LMSD)

Common Name
Fumonisin C3
Systematic Name
Synonyms
LM ID
LMSP01080029
Status
Active
Exact Mass
Calculate m/z
691.377909
Formula
C33H57NO14
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
LTKGSCNZLUASHU-SOBJHFRFSA-N
InChi (Click to copy)
InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(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)CCCCCC[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

PubChem CID
42608363

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

Admin

Created at
-
Updated at
-