LIPID MAPS

Structure Database (LMSD)

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Common Name

QS-21 Xylose isomer

Systematic Name

Synonyms

Stimulon

LM ID

LMPR0106150064

Formula

C₉₂H₁₄₈O₄₆

Exact Mass

Calculate m/z

1988.92419

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Quillaja saponaria (#32244)

Magnoliopsida (#3398)

Natural and synthetic saponin adjuvant QS-21 for vaccines against cancer.,
Expert Rev Vaccines, 2011

Pubmed ID: 21506644

String Representations

InChiKey (Click to copy)

ZGCXBEZHDLUWPW-VWCXZNQNSA-N

InChi (Click to copy)

InChI=1S/C92H148O46/c1-13-35(3)46(126-54(102)25-40(97)24-47(36(4)14-2)127-82-64(112)59(107)49(30-94)128-82)23-39(96)26-55(103)131-71-38(6)125-84(75(67(71)115)136-81-66(114)61(109)70(37(5)124-81)132-80-69(117)72(45(100)33-123-80)133-78-62(110)56(104)43(98)31-121-78)138-86(120)92-22-21-87(7,8)27-42(92)41-15-16-51-88(9)19-18-53(89(10,34-95)50(88)17-20-90(51,11)91(41,12)28-52(92)101)130-85-76(137-83-65(113)60(108)58(106)48(29-93)129-83)73(68(116)74(135-85)77(118)119)134-79-63(111)57(105)44(99)32-122-79/h15,34-40,42-53,56-76,78-85,93-94,96-101,104-117H,13-14,16-33H2,1-12H3,(H,118,119)/t35-,36-,37-,38+,39-,40-,42-,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,78-,79-,80-,81-,82+,83-,84-,85+,88-,89-,90+,91+,92+/m0/s1

SMILES (Click to copy)

CC[C@@H]([C@H](C[C@H](O)CC(O[C@H]([C@H](CC)C)C[C@H](O)CC(O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@H]4[C@@H]([C@@H](O)[C@H](O)CO4)O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@@]23[C@H](O)C[C@]4(C)C(=CC[C@@]5([H])[C@@]4(C)CC[C@]4([H])[C@]5(C)CC[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@]4(C=O)C)[C@]2([H])CC(C)(C)CC3)O[C@@H]1C)=O)=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C