LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMSP0601ET02

Formula

C₉₅H₁₆₅N₅O₄₇

Exact Mass

Calculate m/z

2128.0675

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GSSLFKXGYCXHGC-KXLCMQQVSA-N

InChi (Click to copy)

InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-76(125)75(124)80(63(46-107)138-87)140-88-77(126)84(70(119)58(41-102)135-88)141-86-68(99-51(6)111)74(123)79(62(45-106)137-86)139-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(115)67(98-50(5)110)83(146-95)73(122)61(44-105)143-94(91(130)131)38-55(114)66(97-49(4)109)82(145-94)72(121)60(43-104)142-93(90(128)129)37-54(113)65(96-48(3)108)81(144-93)69(118)57(116)40-101/h33,35,52-63,65-89,101-107,112-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/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-,93+,94+,95-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC