Structure Database (LMSD)

Common Name
Scyphostatin A
Systematic Name
Synonyms
LM ID
LMSP01080060
Formula
C31H45NO5
Exact Mass
Calculate m/z
511.329774
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dasyscyphus (#318839)
Leotiomycetes (#147548)
Absolute configuration of scyphostatin,
Org Lett, 2000
Pubmed ID: 10814362

String Representations

InChiKey (Click to copy)
CCAHAWZXHIPJRB-NAKAOWIOSA-N
InChi (Click to copy)
InChI=1S/C31H45NO5/c1-6-22(2)17-24(4)19-25(5)18-23(3)13-11-9-7-8-10-12-14-29(35)32-26(21-33)20-31(36)28(34)16-15-27-30(31)37-27/h7-17,22-23,25-27,30,33,36H,6,18-21H2,1-5H3,(H,32,35)/b9-7+,10-8+,13-11+,14-12+,24-17+/t22-,23+,25+,26+,27+,30+,31-/m1/s1
SMILES (Click to copy)
[C@@H]12O[C@@H]1[C@@](O)(C[C@H](NC(/C=C/C=C/C=C/C=C/[C@H](C)C[C@H](C)C/C(/C)=C/[C@H](C)CC)=O)CO)C(=O)C=C2

Other Databases

CHEBI ID
176408
PubChem CID
42608377

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 2
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 553.97
Topological Polar Surface Area 99.16
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.19
Molar Refractivity 151.26

Admin

Created at
-
Updated at
-