In-Silico Structure Database (LMISSD)

NH O HO O OH O OH O HO O OH OH O O HO O O N H O HO O OH O OH HO HO O OH OH NH HO HO O OH O H H NH O OH OH O HO O OH NH O HO O O OH HO O O OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0504BI04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2244.187615
Formula
C102H181N5O48
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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]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
STFBGUHZSRSSPZ-RVASZGAPSA-N
InChi (Click to copy)
InChI=1S/C102H181N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(121)107-55(56(120)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-138-98-83(134)81(132)87(64(48-115)147-98)149-100-84(135)92(77(128)62(46-113)145-100)154-96-70(106-54(6)119)90(75(126)61(45-112)142-96)152-102-86(137)93(78(129)65(148-102)50-139-94-68(104-52(4)117)88(73(124)59(43-110)140-94)150-99-82(133)80(131)72(123)58(42-109)144-99)155-97-69(105-53(5)118)89(74(125)60(44-111)143-97)151-101-85(136)91(76(127)63(47-114)146-101)153-95-67(103-51(3)116)79(130)71(122)57(41-108)141-95/h37,39,55-65,67-102,108-115,120,122-137H,7-36,38,40-50H2,1-6H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,121)/b39-37+/t55-,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-/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)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
44260879

Calculated Physicochemical Properties

Heavy Atoms 155
Rings 9
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 2123.00
Topological Polar Surface Area 836.02
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 48
logP 9.20
Molar Refractivity 562.31