LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CL01

Formula

C₉₄H₁₆₄N₄O₄₉

Exact Mass

Calculate m/z

2133.046431

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

COZGVWHCMVFJNA-VAALSIHZSA-N

InChi (Click to copy)

InChI=1S/C94H164N4O49/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(110)48(98-60(114)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-132-86-73(124)71(122)77(58(42-105)137-86)139-90-76(127)84(147-94(92(130)131)35-51(112)62(96-46(4)108)81(146-94)69(120)57(41-104)144-93(91(128)129)34-50(111)61(95-45(3)107)80(145-93)64(115)52(113)36-99)78(59(43-106)138-90)140-85-63(97-47(5)109)79(66(117)54(38-101)133-85)141-88-74(125)83(68(119)55(39-102)135-88)143-89-75(126)82(67(118)56(40-103)136-89)142-87-72(123)70(121)65(116)53(37-100)134-87/h30,32,48-59,61-90,99-106,110-113,115-127H,6-29,31,33-44H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,114)(H,128,129)(H,130,131)/b32-30+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,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-,88-,89-,90-,93+,94-/m0/s1

SMILES (Click to copy)

[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]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[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)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