Structure Database (LMSD)

O HO OH OH O OH NH O P HO O O OH
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
Formula
C38H76NO11P
Exact Mass
Calculate m/z
753.515602
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

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
101749188

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

Admin

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