Structure database (LMSD)

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LM IDLMSP0505AA04
Common NamenLc4Cer(d18:1/22:0)
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1310.8438 (neutral)    Calculate m/z:
FormulaC66H122N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
AbbrevHex(3)-HexNAc-Cer 40:1;O2
PubChem CID70699268
InChIKeyJLBDZPFTKMOXJC-WJYCPBKXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-58(82)56(80)61(49(41-72)88-64)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)60(48(40-71)87-63)89-65-57(81)55(79)52(76)46(38-69)85-65/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54+,55-,56+,57?,58?,59?,60+,61+,62-,63-,64+,65-,66-/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms91Rings4Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1317.17Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP11.07Molar
Refractivity
349.10