Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601ED07
Formula
C79H141N3O31
Exact Mass
Calculate m/z
1627.954912
Sum Composition
Hex(3)-HexNAc-NeuAc-Cer 42:2;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)
XNPKCFAOLPUNBD-UTAHOAPASA-N
InChi (Click to copy)
InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)66(98)71(56(45-86)108-75)111-77-69(101)73(63(95)54(43-84)106-77)112-74-60(81-49(4)88)64(96)70(55(44-85)107-74)110-76-67(99)65(97)62(94)57(109-76)47-105-79(78(102)103)41-52(90)59(80-48(3)87)72(113-79)61(93)53(91)42-83/h19-20,37,39,50-57,59-77,83-86,89-91,93-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/b20-19-,39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77-,79+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262778

Calculated Physicochemical Properties

Heavy Atoms 113
Rings 5
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1603.11
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 10.80
Molar Refractivity 423.24

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Created at
-
Updated at
26th Jul 2021