LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502AW01

Formula

C₇₆H₁₃₇NO₃₈

Exact Mass

Calculate m/z

1671.881869

Sum Composition

Hex(7)-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)

LOIVOMJFTJSMCR-IVDUWEBISA-N

InChi (Click to copy)

InChI=1S/C76H137NO38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(85)39(77-48(86)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-102-70-58(96)55(93)64(46(36-83)108-70)110-72-59(97)56(94)65(47(37-84)109-72)111-73-60(98)67(51(89)42(32-79)104-73)113-75-62(100)69(53(91)44(34-81)106-75)115-76-63(101)68(52(90)45(35-82)107-76)114-74-61(99)66(50(88)43(33-80)105-74)112-71-57(95)54(92)49(87)41(31-78)103-71/h27,29,39-47,49-76,78-85,87-101H,3-26,28,30-38H2,1-2H3,(H,77,86)/b29-27+/t39-,40+,41+,42+,43+,44+,45+,46+,47+,49-,50-,51-,52-,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](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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[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