LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601GB02

Formula

C₉₈H₁₇₁N₅O₄₉

Exact Mass

Calculate m/z

2202.10428

Sum Composition

Hex(4)-HexNAc(2)-NeuAc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MQKQJEHFJIUQQW-SEMSUJPNSA-N

InChi (Click to copy)

InChI=1S/C98H171N5O49/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(120)103-52(53(116)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-137-91-77(129)76(128)83(63(46-111)143-91)146-93-79(131)87(71(123)58(41-106)139-93)148-89-67(101-50(5)114)74(126)81(61(44-109)141-89)144-92-78(130)86(70(122)57(40-105)138-92)147-90-68(102-51(6)115)75(127)82(62(45-110)142-90)145-94-80(132)88(72(124)59(42-107)140-94)152-98(96(135)136)38-55(118)66(100-49(4)113)85(151-98)73(125)60(43-108)149-97(95(133)134)37-54(117)65(99-48(3)112)84(150-97)69(121)56(119)39-104/h33,35,52-63,65-94,104-111,116-119,121-132H,7-32,34,36-47H2,1-6H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,120)(H,133,134)(H,135,136)/b35-33+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-,97+,98-/m0/s1

SMILES (Click to copy)

[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC