In-Silico Structure database (LMISSD)

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LM IDLMSP0505CH04
Common Name-
Systematic NameGalβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-
3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
2333.2241 (neutral)    Calculate m/z:
FormulaC106H188N4O51
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261447
InChIKeyJDYNRKRZTSOOPW-JNXSWAQYSA-N
InChIInChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-3
9-41-66(123)110-56(57(122)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-142-100-
84(138)80(134)89(63(47-116)152-100)154-105-86(140)96(75(129)60(44-113)147-105)16
1-99-69(109-55(7)121)93(158-102-82(136)78(132)71(125)52(4)144-102)91(65(49-118)1
51-99)156-106-87(141)94(73(127)61(45-114)148-106)159-97-67(107-53(5)119)76(130)8
8(62(46-115)149-97)153-104-85(139)95(74(128)59(43-112)146-104)160-98-68(108-54(6
)120)92(157-101-81(135)77(131)70(124)51(3)143-101)90(64(48-117)150-98)155-103-83
(137)79(133)72(126)58(42-111)145-103/h38,40,51-52,56-65,67-106,111-118,122,124-1
41H,8-37,39,41-50H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b40-38+/t
51?,52?,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
SMILESCC(=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)C4
O)[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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O
)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms161Rings10Aromatic Rings0Rotatable Bonds67
 van der Waals
Molecular Volume
2197.85Topological Polar
Surface Area
867.91Hydrogen
Bond Donors
31Hydrogen
Bond Acceptors
51
 logP10.09Molar
Refractivity
582.59