In-Silico Structure Database (LMISSD)

OH OH O HO O O NH HO HO O OH O HO O O OH NH HO O O OH HO O OH O OH NH HO HO O OH O HO O N H O O OH O H NH O OH H OH O HO O OH NH HO O O OH O OH O HO O O OH
Systematic Name
GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505EH05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2475.298289
Formula
C112H198N6O53
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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)
NOQPBFNDUMEIFH-VZQCDDSVSA-N
InChi (Click to copy)
InChI=1S/C112H198N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)98(70(52-127)162-108)167-111-93(150)101(82(139)66(48-123)158-111)170-106-76(116-58(6)131)88(145)97(69(51-126)160-106)166-112-94(151)102(171-107-77(117-59(7)132)87(144)96(68(50-125)161-107)165-110-92(149)100(81(138)65(47-122)157-110)169-105-74(114-56(4)129)85(142)79(136)63(45-120)155-105)83(140)71(163-112)54-153-103-75(115-57(5)130)86(143)95(67(49-124)159-103)164-109-91(148)99(80(137)64(46-121)156-109)168-104-73(113-55(3)128)84(141)78(135)62(44-119)154-104/h40,42,60-71,73-112,119-127,133,135-151H,8-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b42-40+/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]1O)O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@@H]1C(CO)O[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(O)[C@@H](OC(CO)[C@@H]4O)O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[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)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)[C@H]2O)C(NC(C)=O)[C@H]1O

References

Other Databases

PubChem CID
44261792

Calculated Physicochemical Properties

Heavy Atoms 171
Rings 10
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2335.95
Topological Polar Surface Area 926.11
Hydrogen Bond Donors 33
Hydrogen Bond Acceptors 53
logP 9.67
Molar Refractivity 618.83