(Q27458576)

Gene Ontology release 2019-11-16

benzoyl-CoA catabolic process

subject has role

reactant

1 reference

Gene Ontology release 2019-11-16

benzoyl-CoA biosynthetic process

subject has role

product

1 reference

Gene Ontology release 2019-11-16

mass

871.141±0 dalton

1 reference

benzoyl-coenzyme A (English)

19 October 2016

chemical formula

C₂₈H₄₀N₇O₁₇P₃S

1 reference

benzoyl-coenzyme A (English)

19 October 2016

canonical SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O

1 reference

benzoyl-coenzyme A (English)

19 October 2016

isomeric SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O

1 reference

benzoyl-coenzyme A (English)

19 October 2016

found in taxon

Streptomyces maritimus

1 reference

A Plant-like Biosynthesis of Benzoyl-CoA in the Marine Bacterium ‘Streptomyces maritimus’

Identifiers

InChI

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

1 reference

benzoyl-coenzyme A (English)

19 October 2016

2 references

benzoyl-coenzyme A (English)

19 October 2016

ChEBI release 2020-09-01

CAS Registry Number

6756-74-7

1 reference

https://commonchemistry.cas.org/detail?cas_rn=6756-74-7

8 April 2021

1 reference

Benzoyl-S-Coenzyme A (English)

19 October 2016

2 references

benzoyl-coenzyme A (English)

19 October 2016

Reaxys registry number

78297

1 reference

benzoyl-CoA (English)

19 October 2016

ChEBI ID

15515

mapping relation type

2 references

benzoyl-CoA (English)

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

SureChEMBL ID

SCHEMBL284919

2 references

based on heuristic

inferred from InChIKey

DSSTOX compound identifier

1 reference

0 references

DTXCID501414099

0 references

UM-BBD compound ID

c0119

0 references

Human Metabolome Database ID

HMDB0002252

2 references

based on heuristic

inferred from InChIKey

UNII

94E93R5B3D

1 reference

0 references

0 references

1 reference

4Z3Y (English)

19 October 2016

1 reference

3PVR (English)

19 October 2016

1 reference

3PM5 (English)

19 October 2016

1 reference

4II4 (English)