Structure Database (LMSD)

Systematic Name
Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CR06
Formula
C95H170N4O42
Exact Mass
Calculate m/z
2039.128976
Sum Composition
Hex(4)-HexNAc(2)-NeuGc-Cer 44:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
HBQYIVGXRXPHMV-XENFVJNESA-N
InChi (Click to copy)
InChI=1S/C95H170N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(113)98-55(56(110)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-128-90-78(123)75(120)82(62(48-104)132-90)136-92-79(124)76(121)81(63(49-105)133-92)135-88-68(96-53(3)108)85(73(118)60(46-102)129-88)139-93-80(125)87(141-95(94(126)127)43-57(111)67(99-66(114)51-107)86(140-95)70(115)58(112)44-100)83(64(50-106)134-93)137-89-69(97-54(4)109)84(72(117)61(47-103)130-89)138-91-77(122)74(119)71(116)59(45-101)131-91/h39,41,55-64,67-93,100-107,110-112,115-125H,5-38,40,42-52H2,1-4H3,(H,96,108)(H,97,109)(H,98,113)(H,99,114)(H,126,127)/b41-39+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,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-,95-/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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262505

Calculated Physicochemical Properties

Heavy Atoms 141
Rings 7
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 1962.88
Topological Polar Surface Area 742.47
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 42
logP 10.29
Molar Refractivity 517.43

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Created at
-
Updated at
26th Jul 2021