| Properties | Image |
|---|
| MNX_ID | MNXM114546 |
 |
| reference | metacycM:CPD-14928 |
| formula | C41H68N7O17P3S |
| global charge | -4 |
| mol weight | 1056.016 |
| InChIKey | NYZPDFUAZACYOT-PEAQSEFFSA-J |
| InChI | InChI=1S/C41H72N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h21,24-28,30,34-36,40,51-52H,8-20,22-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b29-21+/t27-,28-,30-,34-,35-,36+,40-/m1/s1 |
| SMILES | C/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-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C41H72N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h21,24-28,30,34-36,40,51-52H,8-20,22-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b29-21+/t27-,28-,30-,34-,35-,36+,40-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:26]([CH3:2])[CH2:11][CH2:8][CH2:12][C@@H:27]([CH3:3])[CH2:13][CH2:9][CH2:14][C@@H:28]([CH3:4])[CH2:15][CH2:10][CH2:16]/[C:29]([CH3:5])=[CH:21]/[C:32](=[O:50])[S:69][CH2:20][CH2:19][N:43]=[C:31]([CH2:17][CH2:18][N:44]=[C:39]([C@@H:36]([C:41]([CH3:6])([CH3:7])[CH2:23][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:22][C@@H:30]1[C@@H:35]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:34]([OH:51])[C@H:40]([N:48]2[CH:25]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:24][N:46]=[C:38]32)[O:63]1)[OH:52])[OH:53])[OH:49] |
|