Structure database (LMSD)

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LM IDLMSP0506AD03
Common NameForssman-like iGb4(d18:1/20:0)
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1485.8919 (neutral)    Calculate m/z:
FormulaC72H131N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261862
InChIKeyLXQHLJFBIKRCMJ-UACRGVRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(8
4)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64(
51(41-80)99-70)100-71-63(93)67(58(88)50(40-79)97-71)103-72-62(92)66(57(87)49(39-
78)98-72)102-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-68-53(73-43(3)81)59(89
)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(
H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,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?/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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)C
3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
C
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms103Rings5Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1460.92Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP9.97Molar
Refractivity
387.15