(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (Q27159990)

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

9 October 2016

chemical formula

C₈₂H₁₅₉O₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]

1 reference

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

9 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]

1 reference

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

NMUKDWDWSNBARX-KBJIXYQNSA-M

9 October 2016

InChIKey

2 references

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

9 October 2016

stated in

ChEBI release 2020-09-01

2 references

C82 alpha-mycolate (l=17, m=10, n=21, p=23) (English)

matched by identifier from

9 October 2016

InChIKey

NMUKDWDWSNBARX-KBJIXYQNSA-M

ChEBI ID

87974

mapping relation type

2 references

(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate (English)