LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AX03

Formula

C₈₈H₁₅₈N₂O₄₃

Exact Mass

Calculate m/z

1931.023843

Sum Composition

Hex(7)-HexNAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

HDCOGQDIUIUDST-MRCDOEOTSA-N

InChi (Click to copy)

InChI=1S/C88H158N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-56(101)90-46(47(100)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)44-118-82-67(111)65(109)74(54(42-97)125-82)127-83-68(112)66(110)75(55(43-98)126-83)128-84-70(114)77(60(104)50(38-93)120-84)130-86-72(116)79(62(106)52(40-95)122-86)132-88-73(117)80(63(107)53(41-96)124-88)133-87-71(115)78(61(105)51(39-94)123-87)131-85-69(113)76(59(103)49(37-92)121-85)129-81-57(89-45(3)99)64(108)58(102)48(36-91)119-81/h32,34,46-55,57-88,91-98,100,102-117H,4-31,33,35-44H2,1-3H3,(H,89,99)(H,90,101)/b34-32+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,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+/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]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC