| Properties | Image |
|---|
| MNX_ID | MNXM167844 |
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| reference | sabiorkM:29276 |
| formula | C48H77N17O17 |
| global charge | 0 |
| mol weight | 1164.246 |
| InChIKey | KJAXEBRGQOHHOY-VXRVIWLSSA-N |
| InChI | InChI=1S/C48H77N17O17/c1-24(38(74)59-28(14-15-35(70)71)39(75)56-21-36(72)73)57-41(77)30(19-26-9-4-3-5-10-26)61-42(78)31(22-66)62-43(79)32(23-67)63-45(81)37(25(2)68)64-40(76)27(11-6-16-54-47(50)51)60-44(80)33-13-8-18-65(33)46(82)29(58-34(69)20-49)12-7-17-55-48(52)53/h3-5,9-10,24-25,27-33,37,66-68H,6-8,11-23,49H2,1-2H3,(H,56,75)(H,57,77)(H,58,69)(H,59,74)(H,60,80)(H,61,78)(H,62,79)(H,63,81)(H,64,76)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 |
| SMILES | C[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)CN)[C@@H](C)O)C(O)=N[C@@H](CCC(=O)O)C(O)=NCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C48H77N17O17/c1-24(38(74)59-28(14-15-35(70)71)39(75)56-21-36(72)73)57-41(77)30(19-26-9-4-3-5-10-26)61-42(78)31(22-66)62-43(79)32(23-67)63-45(81)37(25(2)68)64-40(76)27(11-6-16-54-47(50)51)60-44(80)33-13-8-18-65(33)46(82)29(58-34(69)20-49)12-7-17-55-48(52)53/h3-5,9-10,24-25,27-33,37,66-68H,6-8,11-23,49H2,1-2H3,(H,56,75)(H,57,77)(H,58,69)(H,59,74)(H,60,80)(H,61,78)(H,62,79)(H,63,81)(H,64,76)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:24]([C:38](=[N:59][C@@H:28]([CH2:14][CH2:15][C:35](=[O:70])[OH:71])[C:39](=[N:56][CH2:21][C:36](=[O:72])[OH:73])[OH:75])[OH:74])[N:57]=[C:41]([C@H:30]([CH2:19][C:26]1=[CH:9][CH:4]=[CH:3][CH:5]=[CH:10]1)[N:61]=[C:42]([C@H:31]([CH2:22][OH:66])[N:62]=[C:43]([C@H:32]([CH2:23][OH:67])[N:63]=[C:45]([C@H:37]([C@@H:25]([CH3:2])[OH:68])[N:64]=[C:40]([C@H:27]([CH2:11][CH2:6][CH2:16][NH:54][C:47](=[NH:50])[NH2:51])[N:60]=[C:44]([C@@H:33]1[CH2:13][CH2:8][CH2:18][N:65]1[C:46]([C@H:29]([CH2:12][CH2:7][CH2:17][NH:55][C:48](=[NH:52])[NH2:53])[N:58]=[C:34]([CH2:20][NH2:49])[OH:69])=[O:82])[OH:80])[OH:76])[OH:81])[OH:79])[OH:78])[OH:77] |
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