| Properties | Image |
|---|
| MNX_ID | MNXM162894 |
 |
| reference | biggM:CE5967 |
| formula | C39H60N7O19P3S |
| global charge | -4 |
| mol weight | 1055.928 |
| InChIKey | NWGGHDWYXJUVMO-VUWTWQKASA-J |
| InChI | InChI=1S/C39H64N7O19P3S/c1-4-5-6-7-8-11-14-26(47)15-12-9-10-13-16-27(48)21-30(50)69-20-19-41-29(49)17-18-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h8-11,13,16,24-28,32-34,38,47-48,51-52H,4-7,12,14-15,17-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b10-9+,11-8-,16-13-/t26?,27-,28?,32?,33?,34?,38+/m1/s1 |
| SMILES | CCCCC/C=C\CC(O)CC/C=C/C=C\[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1O[C@H](N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C39H64N7O19P3S/c1-4-5-6-7-8-11-14-26(47)15-12-9-10-13-16-27(48)21-30(50)69-20-19-41-29(49)17-18-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h8-11,13,16,24-28,32-34,38,47-48,51-52H,4-7,12,14-15,17-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b10-9+,11-8-,16-13-/t26?,27-,28?,32?,33?,34?,38+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:11]\[CH2:14][CH:26]([CH2:15][CH2:12]/[CH:9]=[CH:10]/[CH:13]=[CH:16]\[C@H:27]([CH2:21][C:30](=[O:50])[S:69][CH2:20][CH2:19][N:41]=[C:29]([CH2:17][CH2:18][N:42]=[C:37]([CH:34]([C:39]([CH3:2])([CH3:3])[CH2:23][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:22][CH:28]1[CH:33]([O:64][P:66]([OH:54])([OH:55])=[O:56])[CH:32]([OH:51])[C@@H:38]([N:46]2[CH:25]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:24][N:44]=[C:36]32)[O:63]1)[OH:52])[OH:53])[OH:49])[OH:48])[OH:47] |
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