In-Silico Structure Database (LMISSD)

NH O HO O OH O OH O HO O OH O OH OH O HO O O N H O HO O OH O OH HO HO O OH O NH HO HO O OH O H H NH O OH OH OH O HO O NH O HO O OH HO O O OH
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0504BI05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2272.218915
Formula
C104H185N5O48
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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)
OGDRFDOYNQKSMW-MJFAJTMDSA-N
InChi (Click to copy)
InChI=1S/C104H185N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(123)109-57(58(122)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-140-100-85(136)83(134)89(66(50-117)149-100)151-102-86(137)94(79(130)64(48-115)147-102)156-98-72(108-56(6)121)92(77(128)63(47-114)144-98)154-104-88(139)95(80(131)67(150-104)52-141-96-70(106-54(4)119)90(75(126)61(45-112)142-96)152-101-84(135)82(133)74(125)60(44-111)146-101)157-99-71(107-55(5)120)91(76(127)62(46-113)145-99)153-103-87(138)93(78(129)65(49-116)148-103)155-97-69(105-53(3)118)81(132)73(124)59(43-110)143-97/h39,41,57-67,69-104,110-117,122,124-139H,7-38,40,42-52H2,1-6H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b41-39+/t57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,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)
CCCCCCCCCCCCCCCCCCCCCCCC(=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
44260880

Calculated Physicochemical Properties

Heavy Atoms 157
Rings 9
Aromatic Rings 0
Rotatable Bonds 69
Van der Waals Molecular Volume 2157.60
Topological Polar Surface Area 836.02
Hydrogen Bond Donors 30
Hydrogen Bond Acceptors 48
logP 9.99
Molar Refractivity 571.55