Structure database (LMSD)

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LM IDLMSP03030021
Common NamePI-Cer(t20:0/22:0)
Systematic NameN-(docosanoyl)-4R-hydroxyeicosasphinganine-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 20:0;O3/22:0
PubChem CID70699093
SWISSLIPIDS IDSLM:000508977
InChIKeyAQQFWMGWPPMQGV-UNBICIHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40+,42-,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)[C@H](O)CCCCCCCCCCCCCCCC
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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