In-Silico Structure Database (LMISSD)

O O OH O HO OH NH HO HO OH O HO O O O NH O HO O OH OH O HO O OH NH HO HO O OH O N H OH O O HO O OH O H NH O OH H OH O HO O OH NH O HO O OH O O OH HO O O OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0504BK08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2501.313939
Formula
C114H200N6O53
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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)
KKQMDTDEHMMSJQ-UKACMYDKSA-N
InChi (Click to copy)
InChI=1S/C114H200N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)97(72(54-129)164-110)166-111-93(150)103(87(144)69(51-126)161-111)172-108-79(119-61(7)134)100(84(141)68(50-125)159-108)169-114-96(153)104(173-109-78(118-60(6)133)99(83(140)67(49-124)160-109)168-113-95(152)102(86(143)71(53-128)163-113)171-107-76(116-58(4)131)90(147)81(138)65(47-122)158-107)88(145)73(165-114)56-155-105-77(117-59(5)132)98(82(139)66(48-123)156-105)167-112-94(151)101(85(142)70(52-127)162-112)170-106-75(115-57(3)130)89(146)80(137)64(46-121)157-106/h22-23,42,44,62-73,75-114,121-129,135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b23-22-,44-42+/t62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(NC(C)=O)[C@@H](OC(CO)[C@H]2O)OCC2O[C@@H](O[C@@H]3C(NC(C)=O)[C@@H](OC(CO)[C@H]3O)O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44260899

Calculated Physicochemical Properties

Heavy Atoms 173
Rings 10
Aromatic Rings 0
Rotatable Bonds 74
Van der Waals Molecular Volume 2367.91
Topological Polar Surface Area 926.11
Hydrogen Bond Donors 33
Hydrogen Bond Acceptors 53
logP 10.23
Molar Refractivity 627.97