| Properties | Image |
|---|
| MNX_ID | MNXM148386 |
 |
| reference | metacycM:CPD-17624 |
| formula | C39H61N7O19P3S |
| global charge | -5 |
| mol weight | 1056.936 |
| InChIKey | IISWKVFHQLAOMW-BTFUZUOASA-I |
| InChI | InChI=1S/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b4-3-/t27-,32-,33-,34+,38-/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)CCCCCCC/C=C\CCCCCCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b4-3-/t27-,32-,33-,34+,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:39]([CH3:2])([CH2:24][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:23][C@@H:27]1[C@@H:33]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:32]([OH:51])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:63]1)[C@H:34]([C:37](=[N:42][CH2:20][CH2:19][C:28](=[N:41][CH2:21][CH2:22][S:69][C:30]([CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6]/[CH:4]=[CH:3]\[CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][C:29](=[O:48])[OH:49])=[O:50])[OH:47])[OH:53])[OH:52] |
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