Structure Database (LMSD)

Common Name
Flavocristamide B
Systematic Name
(2R,3R,4E)-3-Hydroxy-2-([(3R)-3-hydroxy-15-methylhexadecanoyl]amino))-15-methyl-hexadecane-1-sulfonic acid
Synonyms
LM ID
LMSP00000026
Formula
C34H69NO6S
Exact Mass
Calculate m/z
619.484561
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
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)
IENDTBZONILTAG-XFCANUNOSA-N
InChi (Click to copy)
InChI=1S/C34H69NO6S/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/h29-33,36-37H,5-28H2,1-4H3,(H,35,38)(H,39,40,41)/t31-,32-,33+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)C[C@@H](O)CCCCCCCCCCCC(C)C)[C@]([H])(O)CCCCCCCCCCCC(C)C)S(=O)(=O)O

Other Databases

PubChem CID
171120192

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 676.37
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.76
Molar Refractivity 178.16

Admin

Created at
13th Oct 2020
Updated at
1st Feb 2021