LIPID MAPS

Structure Database (LMSD)

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Common Name

I antigen(d18:1/22:0)

Systematic Name

Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AP04

Formula

C₉₄H₁₆₈N₄O₄₃

Exact Mass

Calculate m/z

2041.108241

Sum Composition

Hex(5)-HexNAc(3)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RFFZSSWGPVGCFC-IYXLDHBXSA-N

InChi (Click to copy)

InChI=1S/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(110)98-52(53(109)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-126-90-78(123)75(120)84(60(46-105)134-90)139-93-79(124)85(68(113)56(42-101)130-93)140-88-65(97-51(5)108)72(117)83(59(45-104)133-88)138-94-80(125)86(141-89-64(96-50(4)107)71(116)82(58(44-103)132-89)137-92-77(122)74(119)67(112)55(41-100)129-92)69(114)61(135-94)48-127-87-63(95-49(3)106)70(115)81(57(43-102)131-87)136-91-76(121)73(118)66(111)54(40-99)128-91/h36,38,52-61,63-94,99-105,109,111-125H,6-35,37,39-48H2,1-5H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b38-36+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,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-,93-,94-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC