(Q27132030)

CHEBI:62596 (English)

(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid

7 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₈₄H₁₆₆O₄

1 reference

CHEBI:62596 (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O

1 reference

CHEBI:62596 (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O

1 reference

CHEBI:62596 (English)

InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

CHEBI:62596 (English)

LQRWPROGZHUOSE-ZTRAQNFOSA-N

7 October 2016

InChIKey

2 references

CHEBI:62596 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2R)-2-[(1R)-1-Hydroxy-16-{(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid (English)

7 October 2016

2 references

CHEBI:62596 (English)

matched by identifier from

7 October 2016

InChIKey

LQRWPROGZHUOSE-ZTRAQNFOSA-N

Reaxys registry number

19885803

1 reference

(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid (English)

7 October 2016

ChEBI ID

62596

mapping relation type

2 references

(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

30 June 2018

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

150784