In-Silico Structure Database (LMISSD)

HO O OH O O OH O HO O OH O OH O HO O NH O HO O OH O N H OH HO HO O OH NH HO HO O OH O O H H NH O OH OH O HO O OH NH O HO O OH HO O OH O O OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0504BI01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2160.093715
Formula
C96H169N5O48
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
DBVKOHQMZNHPGM-SFHWYAFLSA-N
InChi (Click to copy)
InChI=1S/C96H169N5O48/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(114)49(101-60(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-132-92-77(128)75(126)81(58(42-109)141-92)143-94-78(129)86(71(122)56(40-107)139-94)148-90-64(100-48(6)113)84(69(120)55(39-106)136-90)146-96-80(131)87(72(123)59(142-96)44-133-88-62(98-46(4)111)82(67(118)53(37-104)134-88)144-93-76(127)74(125)66(117)52(36-103)138-93)149-91-63(99-47(5)112)83(68(119)54(38-105)137-91)145-95-79(130)85(70(121)57(41-108)140-95)147-89-61(97-45(3)110)73(124)65(116)51(35-102)135-89/h31,33,49-59,61-96,102-109,114,116-131H,7-30,32,34-44H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,115)/b33-31+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64?,65-,66-,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-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260876

Calculated Physicochemical Properties

Heavy Atoms 149
Rings 9
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 2019.20
Topological Polar Surface Area 836.02
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 48
logP 6.86
Molar Refractivity 534.61