| Properties | Image |
|---|
| MNX_ID | MNXM103763 |
 |
| reference | keggD:D03461 |
| formula | C62H80CaCl8N10O30 |
| global charge | 0 |
| mol weight | 1769.064 |
| InChIKey | SUYLZQWKVLPUSE-XHPTVIJISA-L |
| InChI | InChI=1S/4C11H12Cl2N2O5.2C9H17NO5.Ca/c4*12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h4*1-4,8-10,16-17H,5H2,(H,14,18);2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;;;;;+2/p-2/t;;;;2*7-;/m....00./s1 |
| SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].O=C(NC(CO)C(O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl.O=C(NC(CO)C(O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl.O=C(NC(CO)C(O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl.O=C(NC(CO)C(O)C1=CC=C([N+](=O)[O-])C=C1)C(Cl)Cl.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/4C11H12Cl2N2O5.2C9H17NO5.Ca/c4*12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h4*1-4,8-10,16-17H,5H2,(H,14,18);2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;;;;;+2/t4*8?,9?;2*7-;/m....00./s1 |
 |
| SMILES (mnx) | [CH3:81][C:89]([CH3:82])([CH2:85][OH:91])[C@H:87]([C:88](=[N:90][CH2:84][CH2:83][C:86](=[O:92])[OH:93])[OH:95])[OH:94].[CH3:96][C:104]([CH3:97])([CH2:100][OH:106])[C@H:102]([C:103](=[N:105][CH2:99][CH2:98][C:101](=[O:107])[OH:108])[OH:110])[OH:109].[CH:1]1=[CH:3][C:7]([N+:15]([O-:19])=[O:20])=[CH:4][CH:2]=[C:6]1[CH:9]([CH:8]([CH2:5][OH:16])[N:14]=[C:11]([CH:10]([Cl:12])[Cl:13])[OH:18])[OH:17].[CH:21]1=[CH:23][C:27]([N+:35]([O-:39])=[O:40])=[CH:24][CH:22]=[C:26]1[CH:29]([CH:28]([CH2:25][OH:36])[N:34]=[C:31]([CH:30]([Cl:32])[Cl:33])[OH:38])[OH:37].[CH:41]1=[CH:43][C:47]([N+:55]([O-:59])=[O:60])=[CH:44][CH:42]=[C:46]1[CH:49]([CH:48]([CH2:45][OH:56])[N:54]=[C:51]([CH:50]([Cl:52])[Cl:53])[OH:58])[OH:57].[CH:61]1=[CH:63][C:67]([N+:75]([O-:79])=[O:80])=[CH:64][CH:62]=[C:66]1[CH:69]([CH:68]([CH2:65][OH:76])[N:74]=[C:71]([CH:70]([Cl:72])[Cl:73])[OH:78])[OH:77].[Ca+2:111] |
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