In-Silico Structure Database (LMISSD)

OH O O HO OH O HO O HO HO HO OH O HO O OH H OH O NH H
Systematic Name
Manα1-3Manβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0507AA04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1107.764469
Formula
C58H109NO18
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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]
Manalpha1-3Manbeta1-4Glc- (Mollu series) [SP0507]

String Representations

InChiKey (Click to copy)
VPPNKGJGSZXLQD-ACFXNNKYSA-N
InChi (Click to copy)
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)50(68)54(45(39-62)75-56)76-58-53(71)55(48(66)44(38-61)74-58)77-57-51(69)49(67)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43?,44?,45?,47+,48+,49-,50+,51?,52?,53?,54+,55-,56+,57?,58-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[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)C3O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44261943

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 3
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1138.82
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 11.38
Molar Refractivity 301.82