Structure database (LMSD)

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LM IDLMSP0506AJ04
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1879.0554 (neutral)    Calculate m/z:
FormulaC88H158N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261887
InChIKeyHQHYIAUMWXWUCY-MWLLWYQYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-
39-60(103)92-51(52(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-117-85-73(11
3)71(111)79(57(44-97)123-85)128-88-76(116)81(130-87-75(115)80(66(106)55(42-95)12
1-87)129-84-62(90-49(4)100)69(109)65(105)54(41-94)120-84)67(107)59(125-88)47-118
-82-63(91-50(5)101)70(110)77(56(43-96)122-82)127-86-74(114)72(112)78(58(45-98)12
4-86)126-83-61(89-48(3)99)68(108)64(104)53(40-93)119-83/h36,38,51-59,61-88,93-98
,102,104-116H,6-35,37,39-47H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,103)/b38-
36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67-,68+,69+,70+
,71+,72+,73?,74?,75?,76?,77+,78-,79+,80-,81-,82+,83-,84-,85+,86-,87?,88-/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]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms130Rings7Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1809.26Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP9.98Molar
Refractivity
479.35