Structure database (LMSD)

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LM IDLMSP03030027
Common NamePI-Cer(d20:0/22:0)
Systematic NameN-(docosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
893.6721 (neutral)    Calculate m/z:
FormulaC48H96NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 42:0;O2
Abbrev ChainsIPC 20:0;O2/22:0
PubChem CID70699099
SWISSLIPIDS IDSLM:000508956
InChIKeyLBXHERMJNLUPOE-LOTZUYGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(51)49-40(39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56)41(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43-,44-,45+,46+,47+,48-/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(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
951.48Topological Polar
Surface Area
206.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP12.98Molar
Refractivity
250.63