LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502BH03

Formula

C₇₈H₁₄₁N₃O₃₂

Exact Mass

Calculate m/z

1631.949827

Sum Composition

Hex(3)-HexNAc(2)-Fuc-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)

FPOSHAMOSYJXCV-SSTGQRGNSA-N

InChi (Click to copy)

InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(89)81-47(48(88)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)42-102-76-65(98)63(96)68(51(40-84)107-76)111-77-66(99)64(97)69(52(41-85)108-77)112-78-67(100)71(60(93)50(39-83)106-78)113-75-55(79-45(4)86)61(94)58(91)53(109-75)43-103-74-56(80-46(5)87)70(59(92)49(38-82)105-74)110-72-62(95)57(90)44(3)104-73(72)101/h34,36,44,47-53,55-78,82-85,88,90-101H,6-33,35,37-43H2,1-5H3,(H,79,86)(H,80,87)(H,81,89)/b36-34+/t44-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72-,73+,74+,75-,76+,77-,78+/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC