Structure database (LMSD)

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LM IDLMSP0601GB03
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-
Cer(d18:1/20:0)
Synonyms-
Exact Mass
2230.1356 (neutral)    Calculate m/z:
FormulaC100H175N5O49
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc(2)-NeuAc(2)-Cer 38:1;O2
PubChem CID44263142
InChIKeyDBZUOLSPOAMSBK-KSHZVRTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C100H175N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(122)105-54(55(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-139-93-79(131)78(130)85(65(48-113)145-93)148-95-81(133)89(73(125)60(43-108)141-95)150-91-69(103-52(5)116)76(128)83(63(46-111)143-91)146-94-80(132)88(72(124)59(42-107)140-94)149-92-70(104-53(6)117)77(129)84(64(47-112)144-92)147-96-82(134)90(74(126)61(44-109)142-96)154-100(98(137)138)40-57(120)68(102-51(4)115)87(153-100)75(127)62(45-110)151-99(97(135)136)39-56(119)67(101-50(3)114)86(152-99)71(123)58(121)41-106/h35,37,54-65,67-96,106-113,118-121,123-134H,7-34,36,38-49H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,122)(H,135,136)(H,137,138)/b37-35+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93+,94-,95-,96-,99+,100-/m0/s1
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SMILES
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O[C@]7(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O[C@]8(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O)CO)O8)NC(=O)C)CO)O7)NC(=O)C)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms154Rings8Aromatic Rings0Rotatable Bonds68
 van der Waals
Molecular Volume
2104.27Topological Polar
Surface Area
869.86Hydrogen
Bond Donors
31Hydrogen
Bond Acceptors
54
 logP7.87Molar
Refractivity
552.82