feruloylacetyl-CoA (Q27139460)

S-{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~-dipho (English)

retrieved

7 October 2016

chemical formula

C₃₃H₄₆N₇O₂₀P₃S

0 references

canonical SMILES

CC(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])C(C(=NCCC(=NCCSC(CC(C=CC=4C=CC(=C(C4)OC)O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

English

title

feruloylacetyl-CoA (English)

retrieved

7 October 2016

isomeric SMILES

CC(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])C(C(=NCCC(=NCCSC(CC(C=CC=4C=CC(=C(C4)OC)O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

English

title

feruloylacetyl-CoA (English)

retrieved

7 October 2016

Identifiers

InChI

InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t22-,26-,27-,28?,32-/m1/s1

1 reference

language of work or name

English

title

feruloylacetyl-CoA (English)

retrieved

7 October 2016

InChIKey

KBVPPTKWCRMUEW-IIZVUBDFSA-N

2 references

language of work or name

English

title

feruloylacetyl-CoA (English)

retrieved

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

language of work or name

English

title

S-{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~-dipho (English)

7 October 2016

2 references

26 December 2021

matched by identifier from