(Q27132024)

CHEBI:62590 (English)

(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid

7 October 2016

stereoisomer of

2 references

inferred from InChIKey

(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid

inferred from InChI

2 references

inferred from InChIKey

(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₈₅H₁₆₈O₄

1 reference

CHEBI:62590 (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O

1 reference

CHEBI:62590 (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O

1 reference

CHEBI:62590 (English)

InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

CHEBI:62590 (English)

AAIWMXAOKUXQTP-VYWHOSGGSA-N

7 October 2016

InChIKey

2 references

CHEBI:62590 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2R)-2-[(1R)-1-Hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid (English)

7 October 2016

2 references

CHEBI:62590 (English)

matched by identifier from

7 October 2016

InChIKey

AAIWMXAOKUXQTP-VYWHOSGGSA-N

Reaxys registry number

10760841

1 reference

(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid (English)

7 October 2016

ChEBI ID

62590

mapping relation type

2 references

(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/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

150778