Structure database (LMSD)

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LM IDLMSP03030047
Common NamePI-Cer(t20:0/26:0(2OH))
Systematic NameN-(2-hydroxyhexacosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-
inositol)
Synonyms-
Exact Mass
981.7245 (neutral)    Calculate m/z:
FormulaC52H104NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 46:0;O4
Abbrev ChainsIPC 20:0;O3/26:0;O
PubChem CID70699119
SWISSLIPIDS IDSLM:000508992
InChIKeyVFFDKDUQCPRSHU-AUTQLMBQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43+,44?,45-,46-,47-,48+,49+,50+,51-/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(C(O)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings1Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1038.26Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP13.06Molar
Refractivity
272.90