| Properties | Image |
|---|
| MNX_ID | MNXM5780 |
 |
| reference | biggM:7thf |
| formula | C49H57N13O24 |
| global charge | -8 |
| mol weight | 1212.062 |
| InChIKey | PQFWSESYSPPDNH-PGDGYYRGSA-F |
| InChI | InChI=1S/C49H65N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,21-27,34,57,59H,5-18,50-55H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H4,56,58,60,61,69)/p-8/t21?,22?,23?,24?,25?,26?,27?,34?,48?,49-/m1/s1 |
| SMILES | NC1=NC2=C(NC(CNC3=CC=C(C(=O)N(C(=O)CCC(N)C(=O)[O-])[C@](C(=O)CCC(N)C(=O)[O-])(C(=O)OC(=O)CCC(N)C(=O)[O-])C(C(=O)CCC(N)C(=O)[O-])(C(=O)CCC(N)C(=O)[O-])C(C(=O)[O-])C(=O)CCC(N)C(=O)[O-])C=C3)CN2)C([O-])=N1 |
MNX internals
| InChI (mnx) | InChI=1/C49H65N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,21-27,34,57,59H,5-18,50-55H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H4,56,58,60,61,69)/t21?,22?,23?,24?,25?,26?,27?,34?,48?,49-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:20]([NH:57][CH2:17][CH:21]2[CH2:18][NH:58][C:36]3=[C:35]([C:37]([OH:69])=[N:61][C:47](=[NH:56])[NH:60]3)[NH:59]2)=[CH:4][CH:2]=[C:19]1[C:38]([N:62]([C:32]([CH2:15][CH2:9][CH:26]([C:43](=[O:79])[OH:80])[NH2:54])=[O:67])[C@:49]([C:31]([CH2:14][CH2:8][CH:25]([C:42](=[O:77])[OH:78])[NH2:53])=[O:66])([C:46](=[O:85])[O:86][C:33]([CH2:16][CH2:10][CH:27]([C:44](=[O:81])[OH:82])[NH2:55])=[O:68])[C:48]([C:29]([CH2:12][CH2:6][CH:23]([C:40](=[O:73])[OH:74])[NH2:51])=[O:64])([C:30]([CH2:13][CH2:7][CH:24]([C:41](=[O:75])[OH:76])[NH2:52])=[O:65])[CH:34]([C:28]([CH2:11][CH2:5][CH:22]([C:39](=[O:71])[OH:72])[NH2:50])=[O:63])[C:45](=[O:83])[OH:84])=[O:70] |
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