LIPID MAPS

Structure Database (LMSD)

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Common Name

I antigen(d18:1/18:0)

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AP02

Formula

C₉₀H₁₆₀N₄O₄₃

Exact Mass

Calculate m/z

1985.045641

Sum Composition

Hex(5)-HexNAc(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)

QQHMZZGJSFUXQW-RFGXDRQWSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O43/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(106)94-48(49(105)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-122-86-74(119)71(116)80(56(42-101)130-86)135-89-75(120)81(64(109)52(38-97)126-89)136-84-61(93-47(5)104)68(113)79(55(41-100)129-84)134-90-76(121)82(137-85-60(92-46(4)103)67(112)78(54(40-99)128-85)133-88-73(118)70(115)63(108)51(37-96)125-88)65(110)57(131-90)44-123-83-59(91-45(3)102)66(111)77(53(39-98)127-83)132-87-72(117)69(114)62(107)50(36-95)124-87/h32,34,48-57,59-90,95-101,105,107-121H,6-31,33,35-44H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b34-32+/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,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-,89-,90-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC