| Properties | Image |
|---|
| MNX_ID | MNXM109054 |
 |
| reference | chebi:68885 |
| formula | C51H69N15O18 |
| global charge | 0 |
| mol weight | 1180.2 |
| InChIKey | WLSGYSOOUFLHHA-XKCQZYHGSA-N |
| InChI | InChI=1S/C51H69N15O18/c1-22-34(64-43(76)28(13-7-19-58-49(52)53)61-40(73)25-10-4-16-31(67)37(25)70)46(79)83-24(3)36(66-45(78)30(15-9-21-60-51(56)57)63-42(75)27-12-6-18-33(69)39(27)72)48(81)84-23(2)35(47(80)82-22)65-44(77)29(14-8-20-59-50(54)55)62-41(74)26-11-5-17-32(68)38(26)71/h4-6,10-12,16-18,22-24,28-30,34-36,67-72H,7-9,13-15,19-21H2,1-3H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(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]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C2=C(O)C(O)=CC=C2)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=CC=CC(O)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C51H69N15O18/c1-22-34(64-43(76)28(13-7-19-58-49(52)53)61-40(73)25-10-4-16-31(67)37(25)70)46(79)83-24(3)36(66-45(78)30(15-9-21-60-51(56)57)63-42(75)27-12-6-18-33(69)39(27)72)48(81)84-23(2)35(47(80)82-22)65-44(77)29(14-8-20-59-50(54)55)62-41(74)26-11-5-17-32(68)38(26)71/h4-6,10-12,16-18,22-24,28-30,34-36,67-72H,7-9,13-15,19-21H2,1-3H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(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]1[C@H:34]([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]2=[C:37]([OH:70])[C:31]([OH:67])=[CH:16][CH:4]=[CH:10]2)[OH:73])[OH:76])[C:46](=[O:79])[O:83][C@H:24]([CH3:3])[C@H:36]([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]2=[C:39]([OH:72])[C:33]([OH:69])=[CH:18][CH:6]=[CH:12]2)[OH:75])[OH:78])[C:48](=[O:81])[O:84][C@H:23]([CH3:2])[C@H:35]([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]2=[C:38]([OH:71])[C:32]([OH:68])=[CH:17][CH:5]=[CH:11]2)[OH:74])[OH:77])[C:47](=[O:80])[O:82]1 |
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