Structure database (LMSD)

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LM IDLMSP0505CR01
Common Name-
Systematic NameGalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
2655.2889 (neutral)    Calculate m/z:
FormulaC116H202N6O61
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
AbbrevHex(5)-HexNAc(5)-Fuc(2)-Cer 34:1;O2
PubChem CID44261516
InChIKeyFHHREHMYJYNPLI-SRBWSHEBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C116H202N6O61/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(137)56(122-68(138)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)47-160-110-92(157)89(154)98(66(46-131)172-110)175-113-93(158)99(78(143)60(40-125)166-113)178-108-72(120-54(8)135)85(150)95(64(44-129)170-108)174-114-94(159)100(179-109-73(121-55(9)136)86(151)97(65(45-130)171-109)177-116-104(183-112-91(156)88(153)75(140)50(4)163-112)102(80(145)62(42-127)168-116)181-107-70(118-52(6)133)83(148)77(142)59(39-124)165-107)81(146)67(173-114)48-161-105-71(119-53(7)134)84(149)96(63(43-128)169-105)176-115-103(182-111-90(155)87(152)74(139)49(3)162-111)101(79(144)61(41-126)167-115)180-106-69(117-51(5)132)82(147)76(141)58(38-123)164-106/h34,36,49-50,56-67,69-116,123-131,137,139-159H,10-33,35,37-48H2,1-9H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b36-34+/t49-,50-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113+,114+,115+,116+/m1/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms183Rings12Aromatic Rings0Rotatable Bonds69
 van der Waals
Molecular Volume
2450.75Topological Polar
Surface Area
1048.09Hydrogen
Bond Donors
37Hydrogen
Bond Acceptors
61
 logP7.12Molar
Refractivity
649.45