Structure Database (LMSD)

Systematic Name
NeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AD02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1999.024906
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PHAVVITWCXWTMO-YRAKCAAESA-N
InChi (Click to copy)
InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(104)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-125-83-71(117)69(115)75(57(42-99)129-83)132-84-72(118)70(116)76(58(43-100)130-84)133-85-73(119)80(67(113)56(41-98)128-85)135-82-63(93-48(5)103)77(66(112)55(40-97)127-82)134-86-74(120)81(138-90(88(123)124)37-52(106)62(92-47(4)102)79(137-90)65(111)54(108)39-96)68(114)59(131-86)45-126-89(87(121)122)36-51(105)61(91-46(3)101)78(136-89)64(110)53(107)38-95/h32,34,49-59,61-86,95-100,104-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,121,122)(H,123,124)/b34-32+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80-,81-,82-,83+,84-,85+,86-,89+,90-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 138
Rings 7
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1891.32
Topological Polar Surface Area 779.77
Hydrogen Bond Donors 28
Hydrogen Bond Acceptors 44
logP 7.40
Molar Refractivity 496.31

Admin

Created at
-
Updated at
26th Jul 2021