LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502BB01

Formula

C₇₆H₁₃₆N₄O₃₃

Exact Mass

Calculate m/z

1632.908691

Sum Composition

Hex(3)-HexNAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JYDRNXKYOVJAPW-KCDOCUSDSA-N

InChi (Click to copy)

InChI=1S/C76H136N4O33/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(90)44(80-52(91)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-102-74-63(99)61(97)66(49(37-84)106-74)109-75-64(100)62(98)67(50(38-85)107-75)110-76-65(101)70(68(51(39-86)108-76)111-71-53(77-41(3)87)59(95)56(92)46(34-81)103-71)113-73-55(79-43(5)89)69(58(94)48(36-83)105-73)112-72-54(78-42(4)88)60(96)57(93)47(35-82)104-72/h30,32,44-51,53-76,81-86,90,92-101H,6-29,31,33-40H2,1-5H3,(H,77,87)(H,78,88)(H,79,89)(H,80,91)/b32-30+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69+,70+,71-,72+,73-,74+,75-,76+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[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]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC