| Properties | Image |
|---|
| MNX_ID | MNXM1371828 |
 |
| reference | metacycM:E-PHENYLITACONYL-COA |
| formula | C32H39N7O19P3S |
| global charge | -5 |
| mol weight | 950.683 |
| InChIKey | CIZCKPNGZPENDV-UMUUVTGISA-I |
| InChI | InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12-/t20-,24-,25-,26+,30-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C\C1=CC=CC=C1)CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12-/t20-,24-,25-,26+,30-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:32]([CH3:2])([CH2:15][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:14][C@@H:20]1[C@@H:25]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:24]([OH:43])[C@H:30]([N:39]2[CH:17]=[N:38][C:23]3=[C:27]([NH2:33])[N:36]=[CH:16][N:37]=[C:28]32)[O:56]1)[C@H:26]([C:29](=[N:35][CH2:9][CH2:8][C:21](=[N:34][CH2:10][CH2:11][S:62][C:31](/[C:19](=[CH:12]\[C:18]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[CH2:13][C:22](=[O:41])[OH:42])=[O:46])[OH:40])[OH:45])[OH:44] |
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