hexadec-2-enoyl-CoA (Q27123407)

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~- (English)

retrieved

6 October 2016

stereoisomer of

2E-Hexadecenoyl-CoA

1 reference

based on heuristic

inferred from InChI

(E)-hexadec-2-enoyl-CoA

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₇H₆₄N₇O₁₇P₃S

0 references

canonical SMILES

CCCCCCCCCCCCCC=CC(=O)SCCN=C(CCN=C(C(C(C)(C)COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])(O)[H])O)O

1 reference

language of work or name

English

title

hexadec-2-enoyl-CoA (English)

retrieved

6 October 2016

isomeric SMILES

CCCCCCCCCCCCCC=CC(=O)SCCN=C(CCN=C([C@@](C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])(O)[H])O)O

1 reference

language of work or name

English

title

hexadec-2-enoyl-CoA (English)

retrieved

6 October 2016

Identifiers

InChI

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1

1 reference

language of work or name

English

title

hexadec-2-enoyl-CoA (English)

retrieved

6 October 2016

InChIKey

JUPAQFRKPHPXLD-BBECNAHFSA-N

2 references

language of work or name

English

title

hexadec-2-enoyl-CoA (English)

retrieved

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

language of work or name

English

title

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~- (English)

6 October 2016

2 references

26 December 2021

matched by identifier from