Structure database (LMSD)

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LM IDLMSP0502AX02
Common Name-
Systematic NameGalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1902.9925 (neutral)    Calculate m/z:
FormulaC86H154N2O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-4Galβ1-4Glc- (Globo series) [SP0502]
AbbrevHex(7)-HexNAc-Cer 36:1;O2
PubChem CID44260349
InChIKeyOZICUWMJONJJHQ-CKOIAEAASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C86H154N2O43/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(99)88-44(45(98)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-116-80-65(109)63(107)72(52(40-95)123-80)125-81-66(110)64(108)73(53(41-96)124-81)126-82-68(112)75(58(102)48(36-91)118-82)128-84-70(114)77(60(104)50(38-93)120-84)130-86-71(115)78(61(105)51(39-94)122-86)131-85-69(113)76(59(103)49(37-92)121-85)129-83-67(111)74(57(101)47(35-90)119-83)127-79-55(87-43(3)97)62(106)56(100)46(34-89)117-79/h30,32,44-53,55-86,89-96,98,100-115H,4-29,31,33-42H2,1-3H3,(H,87,97)(H,88,99)/b32-30+/t44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,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+,85+,86+/m0/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms131Rings8Aromatic Rings0Rotatable Bonds57
 van der Waals
Molecular Volume
1789.53Topological Polar
Surface Area
728.19Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP7.67Molar
Refractivity
473.37