Structure database (LMSD)

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LM IDLMSP03030036
Common NamePI-Cer(t18:0/16:0(2OH))
Systematic NameN-(2-hydroxyhexadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
813.5367 (neutral)    Calculate m/z:
FormulaC40H80NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 34:0;O4
Abbrev ChainsIPC 18:0;O3/16:0;O
PubChem CID70699108
SWISSLIPIDS IDSLM:000508945
InChIKeyUNENUCDUUNZBGE-MLGSKPDOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H80NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(42)33(44)30(29-53-55(51,52)54-39-37(48)35(46)34(45)36(47)38(39)49)41-40(50)32(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-39,42-49H,3-29H2,1-2H3,(H,41,50)(H,51,52)/t30-,31+,32?,33-,34-,35-,36+,37+,38+,39-/m0/s1
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SMILES
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)([H])(NC(C(O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
830.66Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP8.38Molar
Refractivity
217.50