Structure database (LMSD)

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LM IDLMSP0506AK02
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1619.9134 (neutral)    Calculate m/z:
FormulaC76H137N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261893
InChIKeyPOHTZEAMWRVSHU-OYWGFSOWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-4
4(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)62(96)68(50(39
-84)107-73)110-76-66(100)70(112-75-65(99)69(57(91)48(37-82)105-75)111-72-53(77-4
2(3)85)59(93)55(89)46(35-80)103-72)58(92)51(108-76)41-102-71-54(78-43(4)86)60(94
)67(49(38-83)106-71)109-74-63(97)61(95)56(90)47(36-81)104-74/h31,33,44-51,53-76,
80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/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
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](
O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]
4OC(CO)[C@H](O)[C@H](O)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)
=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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