CHEBI:57393 - sinapoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name sinapoyl-CoA(4−)
ChEBI ID CHEBI:57393
ChEBI ASCII Name sinapoyl-CoA(4-)
Definition Tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H42N7O20P3S
Net Charge -4
Average Mass 969.69700
Monoisotopic Mass 969.14401
InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1
InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-J
SMILES COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O
ChEBI Ontology
Outgoing sinapoyl-CoA(4−) (CHEBI:57393) is a acyl-CoA(4−) (CHEBI:58342)
sinapoyl-CoA(4−) (CHEBI:57393) is conjugate base of sinapoyl-CoA (CHEBI:15540)
Incoming sinapoyl-CoA (CHEBI:15540) is conjugate acid of sinapoyl-CoA(4−) (CHEBI:57393)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
sinapoyl-CoA UniProt
Last Modified
24 February 2015