| Properties | Image |
|---|
| MNX_ID | MNXM109201 |
 |
| reference | keggD:D08571 |
| formula | C54H78N16O17S2 |
| global charge | 0 |
| mol weight | 1287.447 |
| InChIKey | BYDVFOPTAIPAGA-LCGYVTRFSA-N |
| InChI | InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);1H3,(H,3,4)/t31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1 |
| SMILES | CC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O |
MNX internals
| InChI (mnx) | InChI=1/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);1H3,(H,3,4)/t31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1 |
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| SMILES (mnx) | [CH3:86][C:87](=[O:88])[OH:89].[CH:1]1=[CH:2][CH:7]=[C:28]([CH2:19][C@H:33]2[C:47]([OH:78])=[N:62][C@@H:32]([CH2:15][CH2:16][C:39](=[NH:55])[OH:70])[C:46]([OH:77])=[N:66][C@@H:35]([CH2:21][C:40](=[NH:56])[OH:71])[C:49]([OH:80])=[N:67][C@H:37]([C:52]([N:68]3[CH2:18][CH2:6][CH2:10][C@H:38]3[C:51](=[N:63][C@@H:31]([CH2:9][CH2:4][CH2:5][CH2:17][NH2:53])[C:45](=[N:60][CH2:23][C:41](=[NH:57])[OH:72])[OH:76])[OH:82])=[O:83])[CH2:27][S:85][S:84][CH2:26][C@H:36]([N:61]=[C:44]([CH2:25][N:59]=[C:43]([CH2:24][N:58]=[C:42]([CH2:22][NH2:54])[OH:73])[OH:74])[OH:75])[C:50]([OH:81])=[N:65][C@@H:34]([CH2:20][C:29]3=[CH:12][CH:14]=[C:30]([OH:69])[CH:13]=[CH:11]3)[C:48]([OH:79])=[N:64]2)[CH:8]=[CH:3]1 |
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