In-Silico Structure Database (LMISSD)

OH O HO O OH NH HO HO O OH NH O HO O O O HO O OH O OH O HO O OH NH HO HO O OH O HO O N H O OH O OH O O H H NH O OH OH NH O HO O OH O OH HO O O OH OH O HO O
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0504BK01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2363.173089
Formula
C104H182N6O53
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
RUNNTCSVHPBRDX-SEXZJXAISA-N
InChi (Click to copy)
InChI=1S/C104H182N6O53/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(125)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-144-100-82(139)81(138)87(62(44-119)154-100)156-101-83(140)93(77(134)59(41-116)151-101)162-98-69(109-51(7)124)90(74(131)58(40-115)149-98)159-104-86(143)94(163-99-68(108-50(6)123)89(73(130)57(39-114)150-99)158-103-85(142)92(76(133)61(43-118)153-103)161-97-66(106-48(4)121)80(137)71(128)55(37-112)148-97)78(135)63(155-104)46-145-95-67(107-49(5)122)88(72(129)56(38-113)146-95)157-102-84(141)91(75(132)60(42-117)152-102)160-96-65(105-47(3)120)79(136)70(127)54(36-111)147-96/h32,34,52-63,65-104,111-119,125,127-143H,8-31,33,35-46H2,1-7H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,126)/b34-32+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,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-,97?,98-,99-,100+,101-,102-,103-,104-/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[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=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
44260892

Calculated Physicochemical Properties

Heavy Atoms 163
Rings 10
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 2197.55
Topological Polar Surface Area 926.11
Hydrogen Bond Donors 33
Hydrogen Bond Acceptors 53
logP 6.55
Molar Refractivity 581.89