Structure database (LMSD)

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LM IDLMSP0506AI02
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1822.9928 (neutral)    Calculate m/z:
FormulaC84H150N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261877
InChIKeyBPOHKOPVYJTCME-MBUBLNBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(99)88-
47(48(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-113-81-70(110)68(108)74(54
(41-94)120-81)123-84-72(112)77(64(104)55(121-84)43-114-78-58(86-45(4)96)66(106)7
3(53(40-93)119-78)122-82-69(109)67(107)61(101)50(37-90)117-82)126-83-71(111)76(6
3(103)52(39-92)118-83)125-80-59(87-46(5)97)75(62(102)51(38-91)116-80)124-79-57(8
5-44(3)95)65(105)60(100)49(36-89)115-79/h32,34,47-55,57-84,89-94,98,100-112H,6-3
1,33,35-43H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b34-32+/t47-,48+,49?,50?
,51?,52?,53?,54?,55?,57?,58?,59?,60-,61-,62-,63-,64-,65+,66+,67-,68+,69?,70?,71?
,72?,73+,74+,75+,76-,77-,78+,79?,80-,81+,82-,83?,84-/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[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)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 Atoms126Rings7Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1740.06Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP8.42Molar
Refractivity
460.88