In-Silico Structure Database (LMISSD)

OH OH O O HO OH O O HO OH O O OH O HO HO OH OH O HO O NH H OH O NH H
Systematic Name
Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0503AB06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1366.906443
Formula
C70H130N2O23
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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]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]

String Representations

InChiKey (Click to copy)
UJQDXCBGGCVEGL-JCNUFXSFSA-N
InChi (Click to copy)
InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)59(83)65(52(44-75)91-68)94-70-63(87)60(84)64(53(45-76)92-70)93-67-55(71-47(3)77)66(57(81)51(43-74)89-67)95-69-61(85)58(82)56(80)50(42-73)90-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61?,62?,63?,64-,65+,66+,67-,68+,69-,70-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO

References

Other Databases

PubChem CID
44260497

Calculated Physicochemical Properties

Heavy Atoms 95
Rings 4
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1386.37
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 12.63
Molar Refractivity 367.57