| Properties | Image |
|---|
| MNX_ID | MNXM147627 |
 |
| reference | metacycM:CPD-17813 |
| formula | C37H58N7O17P3S |
| global charge | -4 |
| mol weight | 997.892 |
| InChIKey | AMSSMXHTRODKSM-FYYFNCOUSA-J |
| InChI | InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1 |
| SMILES | CCCC/C=C\CCCCCCC/C=C/C(=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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6]/[CH:7]=[CH:8]\[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]/[CH:16]=[CH:17]/[C:28](=[O:46])[S:65][CH2:21][CH2:20][N:39]=[C:27]([CH2:18][CH2:19][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:23][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:22][C@@H:26]1[C@@H:31]([O:60][P:62]([OH:50])([OH:51])=[O:52])[C@@H:30]([OH:47])[C@H:36]([N:44]2[CH:25]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:24][N:42]=[C:34]32)[O:59]1)[OH:48])[OH:49])[OH:45] |
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