Structure database (LMSD)

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LM IDLMSP0506AK03
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1647.9447 (neutral)    Calculate m/z:
FormulaC78H141N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261894
InChIKeyNCOADQYAYVCUCF-JFUHXAKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(9
0)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)64(98)7
0(52(41-86)109-75)112-78-68(102)72(114-77-67(101)71(59(93)50(39-84)107-77)113-74
-55(79-44(3)87)61(95)57(91)48(37-82)105-74)60(94)53(110-78)43-104-73-56(80-45(4)
88)62(96)69(51(40-85)108-73)111-76-65(99)63(97)58(92)49(38-83)106-76/h33,35,46-5
3,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-3
3+/t46-,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?,78-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](
O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]
4OC(CO)[C@H](O)[C@H](O)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCC
C)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms114Rings6Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1596.31Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP9.51Molar
Refractivity
422.83