Structure Database (LMSD)

Common Name
Flavocristamide A
Systematic Name
(2R,3R,4E)-3-Hydroxy-2-([(3R)-3-hydroxy-15-methylhexadecanoyl]amino))-15-methyl-4-hexadecene-1-sulfonic acid
Synonyms
  • Flavocristamide A
LM ID
LMSP00000022
Formula
C34H67NO6S
Exact Mass
Calculate m/z
617.468911
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Other Sphingolipids [SP00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chryseobacterium sp. (#1871047)
Flavobacteriia (#117743)
Sulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets.,
Sci Rep, 2017
Pubmed ID: 28887494
Flavobacterium sp. (#239)
Flavobacteriia (#117743)
Flavocristamides A and B, new DNA polymerase α inhibitors from a marine bacterium Flavobacterium sp.,
Tetrahedron, 1995

String Representations

InChiKey (Click to copy)
YPDRPLLLEHXCJA-JDSDXVMKSA-N
InChi (Click to copy)
InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)C[C@@H](O)CCCCCCCCCCCC(C)C)[C@]([H])(O)/C=C/CCCCCCCCCC(C)C)S(=O)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 673.73
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.54
Molar Refractivity 178.07

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Updated at
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