LIPID MAPS

Structure Database (LMSD)

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Common Name

I antigen(d18:1/20:0)

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505AP03

Formula

C₉₂H₁₆₄N₄O₄₃

Exact Mass

Calculate m/z

2013.076941

Sum Composition

Hex(5)-HexNAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JHOSFWQULZDDKV-GHGUWILKSA-N

InChi (Click to copy)

InChI=1S/C92H164N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(108)96-50(51(107)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-124-88-76(121)73(118)82(58(44-103)132-88)137-91-77(122)83(66(111)54(40-99)128-91)138-86-63(95-49(5)106)70(115)81(57(43-102)131-86)136-92-78(123)84(139-87-62(94-48(4)105)69(114)80(56(42-101)130-87)135-90-75(120)72(117)65(110)53(39-98)127-90)67(112)59(133-92)46-125-85-61(93-47(3)104)68(113)79(55(41-100)129-85)134-89-74(119)71(116)64(109)52(38-97)126-89/h34,36,50-59,61-92,97-103,107,109-123H,6-33,35,37-46H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b36-34+/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-,88+,89-,90-,91-,92-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC