| Properties | Image |
|---|
| MNX_ID | MNXM10080 |
 |
| reference | metacycM:CPD-13797 |
| formula | C50H74N7O18P3S |
| global charge | -4 |
| mol weight | 1186.162 |
| InChIKey | ARNXOEVEQJXSEK-VVAMWYHRSA-J |
| InChI | InChI=1S/C50H78N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46,60-61H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-4/b30-29+/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,49+,50-/m1/s1 |
| SMILES | CC/C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=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/C50H78N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46,60-61H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/b30-29+/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,49+,50-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8]/[C:30]([CH2:10][CH2:9][C@@H:28]([CH3:2])[C@H:34]1[CH2:13][CH2:14][C@H:35]2[C@@H:33]3[CH2:12][CH2:11][C:31]4=[CH:23][C:32](=[O:58])[CH2:15][CH2:18][C@:49]4([CH3:6])[C@H:36]3[CH2:16][CH2:19][C@:50]12[CH3:7])=[C:29](/[CH3:3])[C:47](=[O:63])[S:79][CH2:22][CH2:21][N:52]=[C:38]([CH2:17][CH2:20][N:53]=[C:45]([C@@H:42]([C:48]([CH3:4])([CH3:5])[CH2:25][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:24][C@@H:37]1[C@@H:41]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:40]([OH:60])[C@H:46]([N:57]2[CH:27]=[N:56][C:39]3=[C:43]([NH2:51])[N:54]=[CH:26][N:55]=[C:44]32)[O:73]1)[OH:61])[OH:62])[OH:59] |
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