LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BE04

Formula

C₉₄H₁₆₈N₄O₄₃

Exact Mass

Calculate m/z

2041.108241

Sum Composition

Hex(5)-HexNAc(3)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

AQUBHHWZKDYMDR-URKDZYEGSA-N

InChi (Click to copy)

InChI=1S/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(111)98-52(53(110)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-126-90-76(122)74(120)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(5)109)72(118)82(60(46-105)133-89)137-93-78(124)85(68(114)56(42-101)129-93)140-88-64(96-50(4)108)71(117)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(3)107)70(116)80(58(44-103)131-87)135-91-75(121)73(119)66(112)54(40-99)127-91/h36,38,52-61,63-94,99-106,110,112-125H,6-35,37,39-48H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b38-36+/t52-,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-,88-,89-,90+,91-,92-,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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC