Structure Database (LMSD)

Common Name
Fumonisin C3
Systematic Name
Synonyms
LM ID
LMSP01080029
Formula
C33H57NO14
Exact Mass
Calculate m/z
691.377909
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)
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

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

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Created at
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Updated at
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