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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AF03
Common Name-
Systematic NameNeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1751.9557 (neutral)    Calculate m/z:
FormulaC81H145N3O37
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuGc-Cer 38:1;O2
PubChem CID44262006
InChIKeyLPVVJCQRPYITPT-PVBHJMJCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C81H145N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-55(96)83-46(47(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)44-110-76-65(104)63(102)69(53(41-89)114-76)116-77-66(105)64(103)70(54(42-90)115-77)117-78-67(106)73(61(100)51(39-87)112-78)119-75-58(82-45(3)92)71(60(99)50(38-86)111-75)118-79-68(107)74(62(101)52(40-88)113-79)121-81(80(108)109)36-48(94)57(84-56(97)43-91)72(120-81)59(98)49(95)37-85/h32,34,46-54,57-79,85-91,93-95,98-107H,4-31,33,35-44H2,1-3H3,(H,82,92)(H,83,96)(H,84,97)(H,108,109)/b34-32+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,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
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms121Rings6Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1680.73Topological Polar
Surface Area
652.38Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
37
 logP8.26Molar
Refractivity
442.45