| Properties | Image |
|---|
| MNX_ID | MNXM1106937 |
 |
| reference | metacycM:CPD-11527 |
| formula | C35H52N7O19P3S |
| global charge | -4 |
| mol weight | 999.82 |
| InChIKey | YUFHOTSRMDFGNS-GBYPGRTBSA-J |
| InChI | InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1 |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] |
MNX internals
| InChI (mnx) | InChI=1/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7][C@H:22]1[C@@H:20]([CH2:14][C@@H:21]([CH2:15][C:26](=[O:46])[S:65][CH2:13][CH2:12][N:37]=[C:25]([CH2:10][CH2:11][N:38]=[C:33]([C@@H:30]([C:35]([CH3:2])([CH3:3])[CH2:17][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:16][C@@H:24]2[C@@H:29]([O:60][P:62]([OH:50])([OH:51])=[O:52])[C@@H:28]([OH:47])[C@H:34]([N:42]3[CH:19]=[N:41][C:27]4=[C:31]([NH2:36])[N:39]=[CH:18][N:40]=[C:32]43)[O:59]2)[OH:48])[OH:49])[OH:45])[OH:43])[CH2:8][CH2:9][C:23]1=[O:44] |
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