Structure database (LMSD)

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LM IDLMSP03030034
Common NamePI-Cer(d18:0/24:0(2OH))
Systematic NameN-(2-hydroxytetracosanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
909.6670 (neutral)    Calculate m/z:
FormulaC48H96NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 42:0;O3
Abbrev ChainsIPC 18:0;O2/24:0;O
PubChem CID70699106
SWISSLIPIDS IDSLM:000508928
InChIKeyVNKKSGSHXRHPDZ-BLOZUOMESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41?,42-,43-,44+,45+,46+,47-/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)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
960.27Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP12.24Molar
Refractivity
252.53