In-Silico Structure Database (LMISSD)

O OH O HO O OH OH HO HO O OH O OH O HO O O NH HO O O OH OH O HO O OH O OH HO HO O OH O N H HO HO O OH N H HO O O OH O OH HO O O H NH O OH H OH O OH O HO O O NH HO O O OH OH O HO O OH NH HO O O OH
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505BS01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2849.331564
Formula
C122H212N6O68
Download as...
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]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
AEGQEOMECZPYQT-JULOHKDCSA-N
InChi (Click to copy)
InChI=1S/C122H212N6O68/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-56(145)55(128-70(146)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-171-115-94(165)91(162)104(67(46-139)184-115)191-120-95(166)105(79(150)60(39-132)179-120)192-112-73(125-52(5)142)87(158)102(65(44-137)181-112)189-122-99(170)109(83(154)69(186-122)49-173-111-72(124-51(4)141)85(156)100(63(42-135)180-111)187-118-96(167)106(80(151)61(40-133)177-118)195-116-92(163)89(160)77(148)58(37-130)175-116)194-114-75(127-54(7)144)88(159)103(66(45-138)183-114)190-121-98(169)108(82(153)68(185-121)48-172-110-71(123-50(3)140)84(155)76(147)57(36-129)174-110)193-113-74(126-53(6)143)86(157)101(64(43-136)182-113)188-119-97(168)107(81(152)62(41-134)178-119)196-117-93(164)90(161)78(149)59(38-131)176-117/h32,34,55-69,71-122,129-139,145,147-170H,8-31,33,35-49H2,1-7H3,(H,123,140)(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,146)/b34-32+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,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+,105-,106-,107-,108-,109-,110+,111+,112-,113-,114-,115+,116-,117?,118-,119-,120-,121-,122-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)OC(CO)[C@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO[C@H]5OC(CO)[C@H](O)[C@@H](O)C5NC(C)=O)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)C6O)[C@@H](O)C5NC(C)=O)C4O)[C@@H](O)C3NC(C)=O)C2O)[C@H]1O

References

Other Databases

PubChem CID
44261324

Calculated Physicochemical Properties

Heavy Atoms 196
Rings 13
Aromatic Rings 0
Rotatable Bonds 74
Van der Waals Molecular Volume 2603.72
Topological Polar Surface Area 1169.77
Hydrogen Bond Donors 42
Hydrogen Bond Acceptors 68
logP 5.17
Molar Refractivity 688.94