Structure database (LMSD)

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LM IDLMSP03030017
Common NamePI-Cer(t18:0/26:0)
Systematic NameN-(hexacosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
937.6983 (neutral)    Calculate m/z:
FormulaC50H100NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 44:0;O3
Abbrev ChainsIPC 18:0;O3/26:0
PubChem CID42608381
SWISSLIPIDS IDSLM:000508937
InChIKeyZAWCXEGDYSBAHF-UQQZGOFLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42+,44-,45-,46-,47+,48+,49+,50-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings1Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
994.87Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP13.02Molar
Refractivity
261.77