| Properties | Image |
|---|
| MNX_ID | MNXM1364103 |
 |
| reference | metacycM:CPD-10017 |
| formula | C39H42N10O24P2 |
| global charge | -6 |
| mol weight | 1096.759 |
| InChIKey | ZFXANEJZHDIWDP-CSDPJWOXSA-H |
| InChI | InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H10,40,41,42,44,45,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68)/p-6/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/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=C(N)N=CN=C54)[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/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H10,40,41,42,44,45,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68)/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:15]([C:34](=[N:45][C@@H:20]([CH2:4][CH2:6][C:25](=[N:44][C@@H:19]([CH2:5][CH2:7][C:26](=[O:53])[OH:54])[C:37](=[O:60])[OH:61])[O-:52])[C:38](=[O:62])[OH:63])[OH:58])[O:72][P:74]([OH:65])(=[O:66])[O:69][CH2:11][C@H:23]([C@H:28]([C@H:22]([CH2:10][N:48]1[C:21]2=[C:16]([CH:2]=[CH:3][C:17]([O:73][P:75](=[O:67])([OH:68])[O:70][CH2:12][C@@H:24]3[C@@H:29]([OH:56])[C@@H:30]([OH:57])[C@H:36]([N+:49]4=[CH:14][NH:43][C:27]5=[C:31]([NH2:40])[N:41]=[CH:13][N:42]=[C:33]54)[O:71]3)=[CH:9]2)[CH:8]=[C:18]2[C:32]1=[N:46][C:39](=[O:64])[N:47]=[C:35]2[OH:59])[OH:50])[OH:55])[OH:51] |
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