(E)-sinapoyl-CoA

Properties Image MNX_ID MNXM953 reference chebi:57393 formula C32H42N7O20P3S global charge -4 mol weight 969.706 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-J 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 SMILES COC1=CC(/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](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])=CC(OC)=C1O MNX internals InChI (mnx) InChI=1/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)/b6-5+/t20-,25-,26-,27+,31-/m1/s1 SMILES (mnx) [CH3:1][C:32]([CH3:2])([CH2:14][O:56][P:62]([OH:51])(=[O:52])[O:59][P:61]([OH:49])(=[O:50])[O:55][CH2:13][C@@H:20]1[C@@H:26]([O:58][P:60]([OH:46])([OH:47])=[O:48])[C@@H:25]([OH:43])[C@H:31]([N:39]2[CH:16]=[N:38][C:23]3=[C:28]([NH2:33])[N:36]=[CH:15][N:37]=[C:29]32)[O:57]1)[C@H:27]([C:30](=[N:35][CH2:8][CH2:7][C:21](=[N:34][CH2:9][CH2:10][S:63][C:22](/[CH:6]=[CH:5]/[C:17]1=[CH:11][C:18]([O:53][CH3:3])=[C:24]([OH:42])[C:19]([O:54][CH3:4])=[CH:12]1)=[O:41])[OH:40])[OH:45])[OH:44]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 17 in models (compartimentalized) 5