In-Silico Structure database (LMISSD)

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LM IDLMSP0504AQ02
Common Name-
Systematic NameGalβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1416.8341 (neutral)    Calculate m/z:
FormulaC68H124N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)44260741
InChIKeyVNJQQCLTOLQEJS-RXOXIZLVSA-N
InChIInChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-4
1(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)55(84)60(47(38-7
5)94-65)95-67-58(87)62(52(81)45(36-73)92-67)97-64-49(69-40(3)76)61(51(80)44(35-7
2)90-64)96-68-59(88)63(53(82)46(37-74)93-68)98-66-56(85)54(83)50(79)43(34-71)91-
66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b
32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51+,52-,53-,54-,55+,56?,57?,58?,59?,
60+,61+,62-,63-,64-,65+,66-,67-,68-/m0/s1
SMILESCC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2
O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)C
CCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms98Rings5Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1383.36Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.05Molar
Refractivity
366.32