| Properties | Image |
|---|
| MNX_ID | MNXM1364072 |
 |
| reference | metacycM:CPD-19661 |
| formula | C39H42N10O25P2 |
| global charge | -6 |
| mol weight | 1112.758 |
| InChIKey | AGIBFKDQHBKZJS-BANWBAIDSA-H |
| InChI | InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/p-6/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 |
| SMILES | C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=C(N)NC5=O)[C@H](O)[C@@H]3O)=CC=C2C=C2C(=O)[N-]C(=O)N=C21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:14]([C:32](=[N:43][C@@H:19]([CH2:4][CH2:6][C:24](=[N:42][C@@H:18]([CH2:5][CH2:7][C:25](=[O:53])[OH:54])[C:36](=[O:61])[OH:62])[O-:52])[C:37](=[O:63])[OH:64])[OH:58])[O:73][P:75]([OH:66])(=[O:67])[O:70][CH2:11][C@H:22]([C@H:27]([C@H:21]([CH2:10][N:48]1[C:20]2=[C:15]([CH:2]=[CH:3][C:16]([O:74][P:76](=[O:68])([OH:69])[O:71][CH2:12][C@@H:23]3[C@@H:28]([OH:56])[C@@H:29]([OH:57])[C@H:35]([N+:49]4=[CH:13][NH:41][C:26]5=[C:31]4[NH:44][C:38](=[NH:40])[N:46]=[C:34]5[OH:60])[O:72]3)=[CH:9]2)[CH:8]=[C:17]2[C:30]1=[N:45][C:39](=[O:65])[N:47]=[C:33]2[OH:59])[OH:50])[OH:55])[OH:51] |
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