In-Silico Structure Database (LMISSD)

OH OH O O O HO O OH OH OH O HO O NH HO O OH HO OH O OH HO OH O NH O O O OH O OH HO HO O OH H H NH O OH OH O HO O OH NH O O O OH O OH O HO O O OH
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505CH03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2305.192761
Formula
C104H184N4O51
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MDLMOL SDF CSV TSV PNG
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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)
ORTROHHTPQKUQJ-XZMZCCSRSA-N
InChi (Click to copy)
InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136)78(132)87(61(45-114)150-98)152-103-84(138)94(73(127)58(42-111)145-103)159-97-67(107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)154-104-85(139)92(71(125)59(43-112)146-104)157-95-65(105-51(5)117)74(128)86(60(44-113)147-95)151-102-83(137)93(72(126)57(41-110)144-102)158-96-66(106-52(6)118)90(155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(131)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49?,50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](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]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44261446

Calculated Physicochemical Properties

Heavy Atoms 159
Rings 10
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 2163.25
Topological Polar Surface Area 867.91
Hydrogen Bond Donors 31
Hydrogen Bond Acceptors 51
logP 9.31
Molar Refractivity 573.36