Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0504AF04
Common Nametype I A antigen(d18:1/22:0)
Systematic NameGalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1659.9811 (neutral)    Calculate m/z:
FormulaC80H145N3O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260655
InChIKeyGDZFUVJYZKWLQG-BMWCIQACSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-
39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-68(102)
66(100)70(55(44-88)110-77)111-79-69(103)72(62(96)53(42-86)108-79)113-76-58(82-48
(5)90)71(61(95)52(41-85)107-76)112-80-74(115-78-67(101)65(99)59(93)46(3)105-78)7
3(63(97)54(43-87)109-80)114-75-57(81-47(4)89)64(98)60(94)51(40-84)106-75/h36,38,
46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92
)/b38-36+/t46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61+,62-,63-,64+,65?,6
6+,67-,68?,69?,70+,71+,72-,73-,74?,75?,76-,77+,78+,79-,80-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)C4O[C@H]4
OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCC
CCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms115Rings6Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1622.12Topological Polar
Surface Area
554.39Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP11.04Molar
Refractivity
430.16