Structure database (LMSD)

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LM IDLMSP03030046
Common NamePI-Cer(t20:0/24:0(2OH))
Systematic NameN-(2-hydroxytetracosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-
inositol)
Synonyms-
Exact Mass
953.6932 (neutral)    Calculate m/z:
FormulaC50H100NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 44:0;O4
Abbrev ChainsIPC 20:0;O3/24:0;O
PubChem CID70699118
SWISSLIPIDS IDSLM:000508991
InChIKeyDLOWKEKJLORCGV-XBBDMFFLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41+,42?,43-,44-,45-,46+,47+,48+,49-/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)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings1Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1003.66Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP12.28Molar
Refractivity
263.67