In-Silico Structure Database (LMISSD)

O O OH O HO OH NH HO OH O HO O O HO NH O HO O OH O HO HO O OH OH HO OH O O OH O N H O HO O OH O H H NH O OH NH O HO O OH OH O HO O OH O HO O OH O O OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0504BJ03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2362.214225
Formula
C106H187N5O52
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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)
DZYLLANSDXALCA-XKILWUGPSA-N
InChi (Click to copy)
InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-85(140)83(138)89(64(47-119)154-101)156-103-86(141)94(78(133)62(45-117)151-103)161-99-70(110-54(7)123)92(76(131)61(44-116)149-99)158-105-88(143)95(162-100-69(109-53(6)122)91(75(130)60(43-115)150-100)157-104-87(142)93(77(132)63(46-118)152-104)160-98-67(107-51(4)120)80(135)72(127)57(40-112)148-98)79(134)65(155-105)49-145-97-68(108-52(5)121)90(74(129)59(42-114)147-97)159-106-96(82(137)73(128)58(41-113)153-106)163-102-84(139)81(136)71(126)50(3)146-102/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@@H](O[C@H]3C(NC(C)=O)[C@H](OC(CO)[C@@H]3O)OCC3O[C@H](O[C@H]4C(NC(C)=O)[C@@H](O[C@H]5C(O)[C@@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)OC(CO)[C@H]5O)OC(CO)[C@@H]4O)C(O)[C@H](O[C@H]4OC(CO)[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)C6NC(C)=O)C5O)C4NC(C)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44260886

Calculated Physicochemical Properties

Heavy Atoms 163
Rings 10
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 2215.00
Topological Polar Surface Area 897.01
Hydrogen Bond Donors 32
Hydrogen Bond Acceptors 52
logP 8.71
Molar Refractivity 586.86