Structure Database (LMSD)

Common Name
Fumonisin B4
Systematic Name
Synonyms
LM ID
LMSP01080025
Formula
C34H59NO13
Exact Mass
Calculate m/z
689.398644
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
WYYKRDVIBOEORL-JLCKPESSSA-N
InChi (Click to copy)
InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1
SMILES (Click to copy)
C[C@H](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

Other Databases

CHEBI ID
133832
PubChem CID
42608359
Cayman ID
35683

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 706.19
Topological Polar Surface Area 248.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 5.77
Molar Refractivity 176.86

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Created at
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Updated at
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