In-Silico Structure database (LMISSD)

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LM IDLMSP0504AE03
Common Name-
Systematic NameGalα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1590.9233 (neutral)    Calculate m/z:
FormulaC76H138N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)44260646
InChIKeySFCGKMQEARRJIP-VNUSUJRXSA-N
InChIInChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(8
6)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)61(94)66(
51(41-83)105-72)106-75-65(98)68(57(90)49(39-81)103-75)108-71-53(77-44(4)84)67(56
(89)48(38-80)101-71)107-76-70(110-73-62(95)59(92)54(87)43(3)100-73)69(58(91)50(4
0-82)104-76)109-74-63(96)60(93)55(88)47(37-79)102-74/h33,35,43,45-51,53-76,79-83
,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43?,45-,46+,47?,48?
,49?,50?,51?,53?,54+,55-,56+,57-,58-,59?,60-,61+,62-,63?,64?,65?,66+,67+,68-,69-
,70?,71-,72+,73+,74?,75-,76-/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)C2O
[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[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)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2
CO)OC(CO)[C@@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms110Rings6Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1544.56Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP10.11Molar
Refractivity
409.33