| Properties | Image |
|---|
| MNX_ID | MNXM147843 |
 |
| reference | metacycM:CPD-17487 |
| formula | C32H40N7O17P3S |
| global charge | -4 |
| mol weight | 919.693 |
| InChIKey | YEPLVPWPAGSNOP-YGFBVEKBSA-J |
| InChI | InChI=1S/C32H44N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h4,6-8,13,16-17,21,24-26,30,41-42H,3,5,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t21-,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)C1=CC2=C(C=C1)CCC=C2 |
MNX internals
| InChI (mnx) | InChI=1/C32H44N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h4,6-8,13,16-17,21,24-26,30,41-42H,3,5,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:32]([CH3:2])([CH2:15][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:14][C@@H:21]1[C@@H:25]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:24]([OH:41])[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:54]1)[C@H:26]([C:29](=[N:35][CH2:10][CH2:9][C:22](=[N:34][CH2:11][CH2:12][S:60][C:31]([C:20]1=[CH:8][CH:7]=[C:18]2[CH2:5][CH2:3][CH:4]=[CH:6][C:19]2=[CH:13]1)=[O:44])[OH:40])[OH:43])[OH:42] |
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