Structure Database (LMSD)

Common Name
Fumonisin A1
Systematic Name
Synonyms
LM ID
LMSP01080026
Formula
C36H61NO16
Exact Mass
Calculate m/z
763.399039
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
ADACAMXIRQREOB-LOQLDBEDSA-N
InChi (Click to copy)
InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22-,24+,25+,26+,27+,28-,29-,34+/m0/s1
SMILES (Click to copy)
C[C@H](NC(=O)C)[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

Other Databases

PubChem CID
42608360

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 764.52
Topological Polar Surface Area 291.59
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 4.46
Molar Refractivity 190.29

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Created at
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Updated at
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