Structure database (LMSD)

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LM IDLMSP0503AD02
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1619.9134 (neutral)    Calculate m/z:
FormulaC76H137N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260509
InChIKeyNGZTXONPOAVZKH-HUYGFXKGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-63(98)60(95)68(50(39-84)106-73)110-75-64(99)61(96)67(51(40-85)107-75)108-72-54(78-43(4)87)69(56(91)47(36-81)102-72)111-76-65(100)70(57(92)48(37-82)104-76)112-71-53(77-42(3)86)58(93)66(49(38-83)105-71)109-74-62(97)59(94)55(90)46(35-80)103-74/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/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
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms112Rings6Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1561.71Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP8.73Molar
Refractivity
413.60