Structure database (LMSD)

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LM IDLMSP03030048
Common NamePI-Cer(d20:0/16:0(2OH))
Systematic NameN-(2-hydroxyhexadecanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
825.5731 (neutral)    Calculate m/z:
FormulaC42H84NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 36:0;O3
Abbrev ChainsIPC 20:0;O2/16:0;O
PubChem CID70699120
SWISSLIPIDS IDSLM:000508966
InChIKeyZXDYKXVIVGATRB-FEVNUZHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H84NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(44)33(32-54-56(52,53)55-41-39(49)37(47)36(46)38(48)40(41)50)43-42(51)35(45)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h33-41,44-50H,3-32H2,1-2H3,(H,43,51)(H,52,53)/t33-,34+,35?,36-,37-,38+,39+,40+,41-/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)CCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
856.47Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP9.90Molar
Refractivity
224.83