LIPID MAPS

Structure Database (LMSD)

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Common Name

I antigen(d18:1/16:0)

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AP01

Formula

C₈₈H₁₅₆N₄O₄₃

Exact Mass

Calculate m/z

1957.014341

Sum Composition

Hex(5)-HexNAc(3)-Cer 34:1;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

Classification

String Representations

InChiKey (Click to copy)

HBIVKNBXZPJCSV-HYAJBGEXSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O43/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(103)46(92-56(104)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-120-84-72(117)69(114)78(54(40-99)128-84)133-87-73(118)79(62(107)50(36-95)124-87)134-82-59(91-45(5)102)66(111)77(53(39-98)127-82)132-88-74(119)80(135-83-58(90-44(4)101)65(110)76(52(38-97)126-83)131-86-71(116)68(113)61(106)49(35-94)123-86)63(108)55(129-88)42-121-81-57(89-43(3)100)64(109)75(51(37-96)125-81)130-85-70(115)67(112)60(105)48(34-93)122-85/h30,32,46-55,57-88,93-99,103,105-119H,6-29,31,33-42H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b32-30+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC