In-Silico Structure database (LMISSD)

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LM IDLMSP0505CL07
Common Name-
Systematic NameGalβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-
4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
2213.1818 (neutral)    Calculate m/z:
FormulaC102H180N4O47
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261482
InChIKeyCDHPLLBHABKDFC-IGDPWTAUSA-N
InChIInChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36
-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136
-97-84(133)81(130)90(64(49-113)145-97)149-100-85(134)91(73(122)60(45-109)140-100
)151-95-69(105-55(6)116)77(126)88(63(48-112)144-95)148-101-86(135)92(152-96-68(1
04-54(5)115)76(125)87(62(47-111)143-96)147-99-83(132)79(128)71(120)58(43-107)139
-99)74(123)65(146-101)51-137-94-67(103-53(4)114)75(124)89(61(46-110)142-94)150-1
02-93(80(129)72(121)59(44-108)141-102)153-98-82(131)78(127)70(119)52(3)138-98/h2
1-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,1
03,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?
,61?,62?,63?,64?,65?,67?,68?,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-,10
1-,102-/m0/s1
SMILESCC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](OCC3O[C@H](O[C@H]4
C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCC
CCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)C5O)C(NC(C)=O)[C@@
H]4O)C(O)[C@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4
NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms153Rings9Aromatic Rings0Rotatable Bonds66
 van der Waals
Molecular Volume
2103.21Topological Polar
Surface Area
806.92Hydrogen
Bond Donors
29Hydrogen
Bond Acceptors
47
 logP10.36Molar
Refractivity
557.95