| Properties | Image |
|---|
| MNX_ID | MNXM22356 |
 |
| reference | metacycM:CPD-12272 |
| formula | C46H72N11O29P2 |
| global charge | -3 |
| mol weight | 1305.078 |
| InChIKey | MHPXOXBTMGUQIU-DDEFLDRYSA-K |
| InChI | InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/p-3/t18-,19+,20-,21+,22+,24-,25-,26+,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/t18-,19+,20-,21+,22+,24-,25-,26+,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:18]([C:36](=[N:48][CH2:13][CH2:8][CH2:7][CH2:9][C@@H:25]([C:41](=[N:51][C@H:19]([CH3:2])[C:37](=[N:52][C@H:21]([CH3:4])[C:43](=[O:72])[OH:73])[OH:67])[OH:71])[N:54]=[C:29]([CH2:11][CH2:10][C@H:26]([C:44](=[O:74])[OH:75])[N:55]=[C:38]([C@H:20]([CH3:3])[N:49]=[C:39]([C@@H:22]([CH3:5])[O:82][C@@H:35]1[C@@H:31]([N:53]=[C:23]([CH3:6])[OH:60])[C@@H:45]([O:85][P:88]([OH:79])(=[O:80])[O:86][P:87]([OH:77])(=[O:78])[O:81][CH2:17][C@@H:28]2[C@@H:32]([OH:63])[C@@H:34]([OH:65])[C@H:42]([N:57]3[CH:14]=[CH:12][C:30]([OH:62])=[N:56][C:46]3=[O:76])[O:83]2)[O:84][C@H:27]([CH2:16][OH:59])[C@H:33]1[OH:64])[OH:69])[OH:68])[OH:61])[OH:66])[N:50]=[C:40]([C@H:24]([CH2:15][OH:58])[NH2:47])[OH:70] |
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