In-Silico Structure Database (LMISSD)

O OH O O HO HO O OH O OH O HO O OH NH HO O HO O OH O OH NH HO HO O OH O HO HO OH O N H O O O OH O H NH O OH H OH O HO O OH NH HO O O OH O OH HO O O OH
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505EG06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2446.308125
Formula
C112H199N5O52
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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)
KOHQXZWHOPXKIV-CXISXPLFSA-N
InChi (Click to copy)
InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)85(140)96(68(51-123)158-105)163-111-94(149)101(168-106-76(116-60(7)129)86(141)97(69(52-124)159-106)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)95(67(50-122)157-103)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,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)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6NC(C)=O)C5O)[C@@H](O)C4NC(C)=O)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)OC(CO)[C@H]4O)C(NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261785

Calculated Physicochemical Properties

Heavy Atoms 169
Rings 10
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2318.80
Topological Polar Surface Area 897.01
Hydrogen Bond Donors 32
Hydrogen Bond Acceptors 52
logP 11.05
Molar Refractivity 614.56