In-Silico Structure Database (LMISSD)

OH OH O HO O O NH HO HO O OH O HO O O OH NH O HO O OH OH O HO O OH NH HO HO O OH O O O N H HO O OH O H NH O OH H O HO O OH NH O HO O OH O O O OH HO O OH OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0504BK04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2447.266989
Formula
C110H194N6O53
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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)
TUPOHWWNLPGIIE-VWHIOSFESA-N
InChi (Click to copy)
InChI=1S/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)93(68(50-125)160-106)162-107-89(146)99(83(140)65(47-122)157-107)168-104-75(115-57(7)130)96(80(137)64(46-121)155-104)165-110-92(149)100(169-105-74(114-56(6)129)95(79(136)63(45-120)156-105)164-109-91(148)98(82(139)67(49-124)159-109)167-103-72(112-54(4)127)86(143)77(134)61(43-118)154-103)84(141)69(161-110)52-151-101-73(113-55(5)128)94(78(135)62(44-119)152-101)163-108-90(147)97(81(138)66(48-123)158-108)166-102-71(111-53(3)126)85(142)76(133)60(42-117)153-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/t58-,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-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260895

Calculated Physicochemical Properties

Heavy Atoms 169
Rings 10
Aromatic Rings 0
Rotatable Bonds 71
Van der Waals Molecular Volume 2301.35
Topological Polar Surface Area 926.11
Hydrogen Bond Donors 33
Hydrogen Bond Acceptors 53
logP 8.89
Molar Refractivity 609.59