Structure database (LMSD)

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LM IDLMSP0601AB02
Common NameSSEA-4 antigen(d18:1/18:0)
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1707.9295 (neutral)    Calculate m/z:
FormulaC79H141N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261973
InChIKeyOOYAYRQZFOFIAP-ROPHXJPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(94)82-4
5(46(91)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-63(101)61(99)67(52(4
0-87)111-74)113-75-64(102)62(100)68(53(41-88)112-75)114-76-65(103)71(59(97)50(38
-85)109-76)116-73-56(81-44(4)90)69(58(96)49(37-84)108-73)115-77-66(104)72(60(98)
51(39-86)110-77)118-79(78(105)106)35-47(92)55(80-43(3)89)70(117-79)57(95)48(93)3
6-83/h31,33,45-53,55-77,83-88,91-93,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81
,90)(H,82,94)(H,105,106)/b33-31+/t45-,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
-,79-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms118Rings6Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1637.34Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP8.23Molar
Refractivity
431.31