| Properties | Image |
|---|
| MNX_ID | MNXM1106043 |
 |
| reference | seedM:cpd00730 |
| formula | C62H89CoN13O15P |
| global charge | 0 |
| mol weight | 1346.377 |
| InChIKey | HVVUASVVSRBOJC-MWYCUMCVSA-L |
| InChI | InChI=1S/C62H89N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,37,41,52-53,56-57,71-73,76,84H,12-19,22,24-27H2,1-11H3,(H14,63,64,65,66,67,68,69,77,78,79,80,81,82,83,85,86);;1H2/q-1;+3;/p-2/b42-23-,54-32-,55-33-;;/t31-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 |
| SMILES | CC1=C(C)C=C2C(=C1)N1C=[N+]2[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=C(CCC(N)=O)C(C)(C)C6=CC7=C(CCC(N)=O)[C@](C)(CC(N)=O)C8=C(C)C9=C(CCC(N)=O)[C@](C)(CC(N)=O)[C@]%10(C)[C@@H]([C@@H]3CC(N)=O)[NH+]4[Co-3]1(O)(N9%10)([NH+]65)[NH+]78)[C@H]2O |
MNX internals
| InChI (mnx) | InChI=1/C62H89N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,37,41,52-53,56-57,71-73,76,84H,12-19,22,24-27H2,1-11H3,(H14,63,64,65,66,67,68,69,77,78,79,80,81,82,83,85,86);;1H2/q-1;+3;/b42-23-,54-32-,55-33-;;/t31-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 |
 |
| SMILES (mnx) | [CH3:1][C:29]1=[CH:20][C:39]2=[C:40]([CH:21]=[C:30]1[CH3:2])[N+:75]([C@@H:57]1[C@H:52]([OH:84])[C@H:53]([O:89][P:90]([OH:85])(=[O:86])[O:88][C@H:31]([CH3:3])[CH2:26][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:82])[C:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:79])=[C:51](/[C:33]([CH3:5])=[C:55]6/[C@@:60]([CH3:9])([CH2:24][C:47](=[NH:67])[OH:81])[C:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])=[C:38](/[CH:23]=[C:42]7/[C:58]([CH3:6])([CH3:7])[C:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])=[C:50](/[C:32]([CH3:4])=[C:54]/3[NH:73]4)[NH:72]7)[NH:71]6)[N-:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+3:91].[OH2:92] |
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