(Q27139462)

English

(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-)

chemical compound

(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-coenzyme A(5-)

In more languages

Statements

type of chemical entity

0 references

chemical compound

0 references

906.06694168955 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

4-carboxylato-2-thioxobutanoyl-CoA(5-)

1 reference

ChEBI release 2021-03-01

chemical formula

C₂₆H₃₅N₇O₁₉P₃S₂⁵⁻

1 reference

based on heuristic

inferred from SMILES

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)C(=CCC(=O)[O-])S)O

1 reference

language of work or name

CHEBI:71239 (English)

7 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(C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)[O-])/S)O

1 reference

language of work or name

CHEBI:71239 (English)

7 October 2016

Identifiers

InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b14-3-/t13-,18-,19-,20?,24-/m1/s1

1 reference

language of work or name

CHEBI:71239 (English)

7 October 2016

YQHFBNOCNNLEAS-WCWSGWIISA-I

2 references

language of work or name

CHEBI:71239 (English)

7 October 2016

ChEBI release 2020-09-01

1 reference

language of work or name

(20Z)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-20-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-d (English)

7 October 2016

2 references

language of work or name

CHEBI:71239 (English)

7 October 2016

matched by identifier from

YQHFBNOCNNLEAS-WCWSGWIISA-I

mapping relation type

2 references

language of work or name

(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-) (English)

7 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b14-3-/t13-,18-,19-,20?,24-/m1/s1

UniChem compound ID

1 reference

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