Structure database (LMSD)

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LM IDLMSP0601AR01
Common NameGT1c(d18:1/16:0)
Systematic NameGalβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
2100.0362 (neutral)    Calculate m/z:
FormulaC93H161N5O47
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(3)-HexNAc-NeuAc(3)-Cer 34:1;O2
PubChem CID44262100
SWISSLIPIDS IDSLM:000487413
InChIKeyBMGHRZQAPUXJHL-KQNXXKHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(110)50(98-62(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-132-85-75(124)73(122)77(60(43-104)135-85)137-87-76(125)83(78(61(44-105)136-87)138-84-66(97-49(6)109)79(69(118)57(40-101)133-84)139-86-74(123)72(121)68(117)56(39-100)134-86)145-93(90(130)131)37-54(113)65(96-48(5)108)82(144-93)71(120)59(42-103)141-92(89(128)129)36-53(112)64(95-47(4)107)81(143-92)70(119)58(41-102)140-91(88(126)127)35-52(111)63(94-46(3)106)80(142-91)67(116)55(114)38-99/h31,33,50-61,63-87,99-105,110-114,116-125H,7-30,32,34-45H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,115)(H,126,127)(H,128,129)(H,130,131)/b33-31+/t50-,51+,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72-,73+,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85+,86-,87-,91+,92+,93-/m0/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms145Rings7Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1975.31Topological Polar
Surface Area
846.17Hydrogen
Bond Donors
30Hydrogen
Bond Acceptors
52
 logP6.26Molar
Refractivity
516.39