Structure Database (LMSD)

Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BA03
Formula
C76H138N2O33
Exact Mass
Calculate m/z
1606.918193
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
OWIDIFLIGHYRQA-MPVRSBFISA-N
InChi (Click to copy)
InChI=1S/C76H138N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(87)78-44(45(86)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-100-72-62(96)60(94)66(51(41-84)106-72)107-74-64(98)70(58(92)49(39-82)103-74)111-76-63(97)68(56(90)48(38-81)105-76)109-71-53(77-43(3)85)67(55(89)47(37-80)101-71)108-75-65(99)69(57(91)50(40-83)104-75)110-73-61(95)59(93)54(88)46(36-79)102-73/h32,34,44-51,53-76,79-84,86,88-99H,4-31,33,35-42H2,1-3H3,(H,77,85)(H,78,87)/b34-32+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72+,73+,74-,75-,76+/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](O[C@@H]4O[C@H](CO)[C@H](O)[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]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261630

Calculated Physicochemical Properties

Heavy Atoms 111
Rings 6
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1553.35
Topological Polar Surface Area 565.75
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 9.37
Molar Refractivity 411.23

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Created at
-
Updated at
26th Jul 2021