| Properties | Image |
|---|
| MNX_ID | MNXM114655 |
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| reference | metacycM:CPD-14775 |
| formula | C43H71N7O19P3S |
| global charge | -5 |
| mol weight | 1115.06 |
| InChIKey | YFVKVAPATGWZOF-RMCJPFTISA-I |
| InChI | InChI=1S/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t31-,36-,37-,38+,42-/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)CCCCCCCCCCCCCCCCCCCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t31-,36-,37-,38+,42-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:43]([CH3:2])([CH2:28][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:27][C@@H:31]1[C@@H:37]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@@H:36]([OH:55])[C@H:42]([N:50]2[CH:30]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:29][N:48]=[C:40]32)[O:67]1)[C@H:38]([C:41](=[N:46][CH2:24][CH2:23][C:32](=[N:45][CH2:25][CH2:26][S:73][C:34]([CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][C:33](=[O:52])[OH:53])=[O:54])[OH:51])[OH:57])[OH:56] |
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