Structure database (LMSD)

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LM IDLMSP03030042
Common NamePI-Cer(t20:0/16:0(2OH))
Systematic NameN-(2-hydroxyhexadecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-
inositol)
Synonyms-
Exact Mass
841.5680 (neutral)    Calculate m/z:
FormulaC42H84NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 36:0;O4
Abbrev ChainsIPC 20:0;O3/16:0;O
PubChem CID70699114
SWISSLIPIDS IDSLM:000508987
InChIKeyVAOFTKLEHUAVRZ-RKUOCKLNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H84NO13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-33(44)35(46)32(31-55-57(53,54)56-41-39(50)37(48)36(47)38(49)40(41)51)43-42(52)34(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h32-41,44-51H,3-31H2,1-2H3,(H,43,52)(H,53,54)/t32-,33+,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)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
865.26Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP9.16Molar
Refractivity
226.73