Structure database (LMSD)

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LM IDLMSP03030019
Common NamePI-Cer(t20:0/18:0)
Systematic NameN-(octadecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
853.6044 (neutral)    Calculate m/z:
FormulaC44H88NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 38:0;O3
Abbrev ChainsIPC 20:0;O3/18:0
PubChem CID70699091
SWISSLIPIDS IDSLM:000508975
InChIKeyLBZGBNQAXHYKTO-UDWPBKSGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(47)45-35(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)38(48)36(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38-44,46,48-53H,3-34H2,1-2H3,(H,45,47)(H,54,55)/t35-,36+,38-,39-,40-,41+,42+,43+,44-/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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
891.07Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP10.68Molar
Refractivity
234.06