Structure database (LMSD)

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LM IDLMSP0601AF04
Common Name-
Systematic NameNeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1779.9870 (neutral)    Calculate m/z:
FormulaC83H149N3O37
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44262007
InChIKeyVOBDHCZMXHYLQF-YCVHPOOCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C83H149N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3
7-57(98)85-48(49(95)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-112-78-67(106)65
(104)71(55(43-91)116-78)118-79-68(107)66(105)72(56(44-92)117-79)119-80-69(108)75
(63(102)53(41-89)114-80)121-77-60(84-47(3)94)73(62(101)52(40-88)113-77)120-81-70
(109)76(64(103)54(42-90)115-81)123-83(82(110)111)38-50(96)59(86-58(99)45-93)74(1
22-83)61(100)51(97)39-87/h34,36,48-56,59-81,87-93,95-97,100-109H,4-33,35,37-46H2
,1-3H3,(H,84,94)(H,85,98)(H,86,99)(H,110,111)/b36-34+/t48-,49+,50?,51+,52?,53?,5
4?,55?,56?,59+,60?,61+,62-,63-,64-,65+,66+,67?,68?,69?,70?,71+,72-,73+,74?,75-,7
6-,77-,78+,79-,80?,81-,83-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms123Rings6Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1715.33Topological Polar
Surface Area
652.38Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
37
 logP9.04Molar
Refractivity
451.68