LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601ET01

Formula

C₉₃H₁₆₁N₅O₄₇

Exact Mass

Calculate m/z

2100.0362

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-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)

MYJOBIYLFOMQSE-LNCGQOJLSA-N

InChi (Click to copy)

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)45-132-85-74(123)73(122)78(61(44-105)136-85)138-86-75(124)82(68(117)56(39-100)133-86)139-84-66(97-49(6)109)72(121)77(60(43-104)135-84)137-87-76(125)83(69(118)57(40-101)134-87)145-93(90(130)131)37-54(113)65(96-48(5)108)81(144-93)71(120)59(42-103)141-92(89(128)129)36-53(112)64(95-47(4)107)80(143-92)70(119)58(41-102)140-91(88(126)127)35-52(111)63(94-46(3)106)79(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

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@H](O[C@]3(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O3)[H])NC(C)=O)O)CO)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC