Structure Database (LMSD)

Common Name
Man-Cer(d16:0(15Me(3OH))/14:0(13Me))
Systematic Name
N-(13-methyltetradecanoyl)-15-methylhexadecasphinganine-1-phospho-β-D-mannoside
Synonyms
LM ID
LMSP00000027
Status
Active
Exact Mass
Calculate m/z
753.515602
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JTWSLNHGEHRXMP-YSJOKYIHSA-N
InChi (Click to copy)
InChI=1S/C38H76NO11P/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-32(41)31(39-34(42)26-22-18-14-10-6-8-12-16-20-24-30(3)4)28-48-51(46,47)50-38-37(45)36(44)35(43)33(27-40)49-38/h29-33,35-38,40-41,43-45H,5-28H2,1-4H3,(H,39,42)(H,46,47)/t31?,32?,33-,35-,36+,37+,38+/m1/s1
SMILES (Click to copy)
C(COP(O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(=O)O)(NC(CCCCCCCCCCCC(C)C)=O)C(O)CCCCCCCCCCCC(C)C

References

Reference
Structural analysis of sphingophospholipids derived from Sphingobacterium spiritivorum, the type species of genus Sphingobacterium.
Biochim Biophys Acta, 2003
DOI: 10.1016/j.bbalip.2003.10.010
PMID: 14729071

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sphingobacterium spiritivorum (#258)
Sphingobacteriia (#117747)
Structural analysis of sphingophospholipids derived from Sphingobacterium spiritivorum, the type species of genus Sphingobacterium.,
Biochim Biophys Acta, 2003
Pubmed ID: 14729071

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 778.48
Topological Polar Surface Area 197.31
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 9.40
Molar Refractivity 204.24

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Created at
23rd Oct 2020
Updated at
27th Oct 2020