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3-oxoicosanoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_65115

A 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3.

Term info

Label

3-oxoicosanoyl-CoA(4-)

database cross reference
Subsets

3_STAR

charge

-4

formula

C41H68N7O18P3S

has obo namespace

chebi_ontology

has related synonym

3-ketoicosanoyl-coenzyme A(4-), 3-ketoicosanoyl-CoA(4-), C20 3-oxoacyl-CoA(4-), 3-oxoicosanoyl-coenzyme A(4-), 3-oxoeicosanoyl-CoA

id

CHEBI:65115

inchi

InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t30-,34-,35-,36+,40-/m1/s1

inchikey

FYBVHNZJDVUVLJ-IBYUJNRCSA-J

mass

1072.00100

monoisotopicmass

1071.35763

smiles

CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12