LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CP02

Formula

C₈₉H₁₅₇N₅O₄₁

Exact Mass

Calculate m/z

1952.03541

Sum Composition

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

MIEWHCCMVBXVHM-SGUOHXIMSA-N

InChi (Click to copy)

InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(58(43-100)127-85)129-87-74(119)81(135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95)76(59(44-101)128-87)130-83-64(93-49(6)105)78(68(113)56(41-98)124-83)132-86-73(118)80(69(114)57(42-99)126-86)133-84-63(92-48(5)104)77(67(112)55(40-97)125-84)131-82-62(91-47(4)103)70(115)66(111)54(39-96)123-82/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,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-,89-/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](CO)[C@H](O)[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](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC