Structure database (LMSD)

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LM IDLMSP0601AB04
Common NameSSEA-4 antigen(d18:1/22:0)
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1763.9921 (neutral)    Calculate m/z:
FormulaC83H149N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261975
InChIKeyRKXONHYLQAUPPQ-VHUNMZGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3
8-58(98)86-49(50(95)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-111-78-67(105)6
5(103)71(56(44-91)115-78)117-79-68(106)66(104)72(57(45-92)116-79)118-80-69(107)7
5(63(101)54(42-89)113-80)120-77-60(85-48(4)94)73(62(100)53(41-88)112-77)119-81-7
0(108)76(64(102)55(43-90)114-81)122-83(82(109)110)39-51(96)59(84-47(3)93)74(121-
83)61(99)52(97)40-87/h35,37,49-57,59-81,87-92,95-97,99-108H,5-34,36,38-46H2,1-4H
3,(H,84,93)(H,85,94)(H,86,98)(H,109,110)/b37-35+/t49-,50+,51?,52+,53?,54?,55?,56
?,57?,59+,60?,61+,62-,63-,64-,65+,66+,67?,68?,69?,70?,71+,72-,73+,74?,75-,76-,77
-,78+,79-,80?,81-,83-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms122Rings6Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1706.54Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP9.79Molar
Refractivity
449.78