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(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87991

A C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra.

Term info

Label

(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate

database cross reference
Subsets

3_STAR

charge

-1

formula

C79H153O3

has obo namespace

chebi_ontology

has related synonym

C80 alpha-mycolate type-3 (l=19, m=14, n=13, p=23), (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate

id

CHEBI:87991

inchi

InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1

inchikey

KDYIABBZMLDLHA-MYDHLENQSA-M

mass

1151.061

monoisotopicmass

1150.18252

smiles

C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC