| Properties | Image |
|---|
| MNX_ID | MNXM1100827 |
 |
| reference | metacycM:CPD-19570 |
| formula | C31H42N6O17P |
| global charge | -3 |
| mol weight | 801.676 |
| InChIKey | RMLJOXFKWZWZHU-CAFBYHECSA-K |
| InChI | InChI=1S/C31H45N6O17P/c1-13-22(34-23-27(33-13)35-31(32)36-28(23)46)14(2)37(12-38)16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,34,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,33,35,36,46)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 |
| SMILES | C[C@@H]1NC2=C(N[C@H]1[C@@H](C)N(C=O)C1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]3O)C=C1)C(=O)NC(N)=N2 |
MNX internals
| InChI (mnx) | InChI=1/C31H45N6O17P/c1-13-22(34-23-27(33-13)35-31(32)36-28(23)46)14(2)37(12-38)16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,34,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,33,35,36,46)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:13]1[C@H:22]([C@@H:14]([CH3:2])[N:37]([CH:12]=[O:38])[C:16]2=[CH:6][CH:4]=[C:15]([CH2:9][C@@H:17]([C@@H:24]([C@@H:18]([CH2:10][O:51][C@@H:30]3[C@H:26]([OH:45])[C@H:25]([OH:44])[C@@H:20]([CH2:11][O:52][P:55]([OH:49])(=[O:50])[O:54][C@@H:19]([CH2:7][CH2:8][C:21](=[O:41])[OH:42])[C:29](=[O:47])[OH:48])[O:53]3)[OH:40])[OH:43])[OH:39])[CH:3]=[CH:5]2)[NH:34][C:23]2=[C:27]([NH:33]1)[NH:35][C:31](=[NH:32])[N:36]=[C:28]2[OH:46] |
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