In-Silico Structure database (LMISSD)

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LM IDLMSP0502AF01
Common Name-
Systematic NameGalβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1591.8821 (neutral)    Calculate m/z:
FormulaC74H133N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)44260204
InChIKeyPUPKDZDNIYRFCW-QCVLLRSOSA-N
InChIInChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(8
6)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)59(93)65(47(36-81)104
-71)107-73-63(97)60(94)66(48(37-82)105-73)108-74-64(98)68(55(89)46(35-80)103-74)
110-70-52(76-41(4)84)67(109-72-61(95)58(92)54(88)45(34-79)102-72)56(90)49(106-70
)39-100-69-51(75-40(3)83)57(91)53(87)44(33-78)101-69/h29,31,42-49,51-74,78-82,85
,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,4
5?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56-,57+,58-,59+,60+,61?,62?,63?,64?,65+,6
6-,67+,68-,69+,70-,71+,72-,73-,74?/m0/s1
SMILESCC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)OCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3C(C
O)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCC
CCCCCCC)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(NC(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 Atoms110Rings6Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1527.11Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP7.95Molar
Refractivity
404.36