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(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_87700

An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3.

Term info

Label

(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)

database cross reference
Subsets

3_STAR

charge

-4

formula

C48H74N7O19P3S

has obo namespace

chebi_ontology

has related synonym

(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A(4-), (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA

id

CHEBI:87700

inchi

InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1

inchikey

SEBZZAWTQNNGPK-RDYMGNODSA-J

mass

1178.126

monoisotopicmass

1177.39950

smiles

[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O