Structure database (LMSD)

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LM IDLMSP0601AB03
Common NameSSEA-4 antigen(d18:1/20:0)
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1735.9608 (neutral)    Calculate m/z:
FormulaC81H145N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261974
InChIKeyQVUZXIUQAMFOAX-GLNACVDJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(9
6)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)63(101)
69(54(42-89)113-76)115-77-66(104)64(102)70(55(43-90)114-77)116-78-67(105)73(61(9
9)52(40-87)111-78)118-75-58(83-46(4)92)71(60(98)51(39-86)110-75)117-79-68(106)74
(62(100)53(41-88)112-79)120-81(80(107)108)37-49(94)57(82-45(3)91)72(119-81)59(97
)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,
91)(H,83,92)(H,84,96)(H,107,108)/b35-33+/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-,81-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms120Rings6Aromatic Rings0Rotatable Bonds57
 van der Waals
Molecular Volume
1671.94Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP9.01Molar
Refractivity
440.55