| Properties | Image |
|---|
| MNX_ID | MNXM113652 |
 |
| reference | chebi:68887 |
| formula | C51H71N15O19 |
| global charge | 0 |
| mol weight | 1198.215 |
| InChIKey | FEXALOAZGPYIER-XKCQZYHGSA-N |
| InChI | InChI=1S/C51H71N15O19/c1-22(67)34(64-43(77)28(13-7-19-58-49(52)53)61-40(74)25-10-4-16-31(68)37(25)71)47(82)85-24(3)36(66-45(79)30(15-9-21-60-51(56)57)63-42(76)27-12-6-18-33(70)39(27)73)48(83)84-23(2)35(46(80)81)65-44(78)29(14-8-20-59-50(54)55)62-41(75)26-11-5-17-32(69)38(26)72/h4-6,10-12,16-18,22-24,28-30,34-36,67-73H,7-9,13-15,19-21H2,1-3H3,(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,80,81)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t22-,23-,24-,28+,29+,30+,34+,35+,36+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=CC=CC(O)=C1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C51H71N15O19/c1-22(67)34(64-43(77)28(13-7-19-58-49(52)53)61-40(74)25-10-4-16-31(68)37(25)71)47(82)85-24(3)36(66-45(79)30(15-9-21-60-51(56)57)63-42(76)27-12-6-18-33(70)39(27)73)48(83)84-23(2)35(46(80)81)65-44(78)29(14-8-20-59-50(54)55)62-41(75)26-11-5-17-32(69)38(26)72/h4-6,10-12,16-18,22-24,28-30,34-36,67-73H,7-9,13-15,19-21H2,1-3H3,(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,80,81)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t22-,23-,24-,28+,29+,30+,34+,35+,36+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:22]([C@@H:34]([C:47](=[O:82])[O:85][C@H:24]([CH3:3])[C@@H:36]([C:48](=[O:83])[O:84][C@H:23]([CH3:2])[C@@H:35]([C:46](=[O:80])[OH:81])[N:65]=[C:44]([C@H:29]([CH2:14][CH2:8][CH2:20][NH:59][C:50](=[NH:54])[NH2:55])[N:62]=[C:41]([C:26]1=[C:38]([OH:72])[C:32]([OH:69])=[CH:17][CH:5]=[CH:11]1)[OH:75])[OH:78])[N:66]=[C:45]([C@H:30]([CH2:15][CH2:9][CH2:21][NH:60][C:51](=[NH:56])[NH2:57])[N:63]=[C:42]([C:27]1=[C:39]([OH:73])[C:33]([OH:70])=[CH:18][CH:6]=[CH:12]1)[OH:76])[OH:79])[N:64]=[C:43]([C@H:28]([CH2:13][CH2:7][CH2:19][NH:58][C:49](=[NH:52])[NH2:53])[N:61]=[C:40]([C:25]1=[C:37]([OH:71])[C:31]([OH:68])=[CH:16][CH:4]=[CH:10]1)[OH:74])[OH:77])[OH:67] |
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