In-Silico Structure Database (LMISSD)

O O OH OH HO O O NH OH O HO O OH HO NH HO O O OH HO HO O OH N H HO HO O OH O O O OH O OH O HO O OH H NH O OH H OH O HO O OH NH HO O O OH O O OH HO O O OH
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505BW08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2460.287390
Formula
C112H197N5O53
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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]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
LLAWDWONSJCJTF-RKWPDHCRSA-N
InChi (Click to copy)
InChI=1S/C112H197N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(132)117-60(61(131)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-151-107-90(146)88(144)98(70(53-126)161-107)166-111-92(148)100(80(136)65(48-121)157-111)168-104-74(114-57(4)128)84(140)95(67(50-123)158-104)163-109-91(147)99(79(135)64(47-120)155-109)167-105-75(115-58(5)129)86(142)97(69(52-125)159-105)165-112-94(150)102(82(138)71(162-112)55-152-103-73(113-56(3)127)83(139)77(133)62(45-118)153-103)169-106-76(116-59(6)130)85(141)96(68(51-124)160-106)164-110-93(149)101(81(137)66(49-122)156-110)170-108-89(145)87(143)78(134)63(46-119)154-108/h21-22,41,43,60-71,73-112,118-126,131,133-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b22-21-,43-41+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@H]5[C@@H](O)C(CO)O[C@@H](O[C@@H]6C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]6O)C5O)C(NC(C)=O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44261363

Calculated Physicochemical Properties

Heavy Atoms 170
Rings 10
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2324.95
Topological Polar Surface Area 917.24
Hydrogen Bond Donors 33
Hydrogen Bond Acceptors 53
logP 10.08
Molar Refractivity 616.37