In-Silico Structure database (LMISSD)

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LM IDLMSP0506AP02
Common Name-
Systematic NameGalα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1254.7812 (neutral)    Calculate m/z:
FormulaC62H114N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)44261933
InChIKeyKIYMXPDGGIVDNA-BNMVEDODSA-N
InChIInChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(70)64-4
0(41(69)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-80-60-55(78)53(76)57(44(36-6
7)84-60)86-62-56(79)58(87-61-54(77)52(75)49(72)43(35-66)83-61)50(73)45(85-62)38-
81-59-47(63-39(3)68)51(74)48(71)42(34-65)82-59/h30,32,40-45,47-62,65-67,69,71-79
H,4-29,31,33-38H2,1-3H3,(H,63,68)(H,64,70)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,
48+,49-,50-,51+,52-,53+,54?,55?,56?,57+,58-,59+,60+,61?,62-/m0/s1
SMILESCC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1OCC1O[C@@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@
H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C(O)[C@@H](O[C@H]2OC
(CO)[C@H](O)[C@H](O)C2O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms87Rings4Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1247.97Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP9.51Molar
Refractivity
330.63