an R-Hmp-MeVal-Phe-MePhe-Pro-alle-MeVal-Leu-MeVal-[acp]

Properties Image MNX_ID MNXM148189 reference metacycM:CPD-17924 formula C74H117N11O19PS*2 global charge -1 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N(C)C(=O)C(O)[C@@H](C)CC)[C@H](C)CC)C(C)(C)O)C([*])=O MNX internals InChI (mnx) InChI=1/C76H124N11O19PS/c1-21-48(9)59(82-65(92)56-34-29-38-87(56)71(98)57(42-52-32-27-24-28-33-52)83(17)69(96)54(41-51-30-25-23-26-31-51)81-67(94)61(47(7)8)85(19)73(100)62(90)49(10)22-2)72(99)84(18)60(46(5)6)66(93)80-53(40-45(3)4)70(97)86(20)63(76(14,15)102)74(101)108-39-37-78-58(89)35-36-79-68(95)64(91)75(12,13)44-106-107(103,104)105-43-55(77-16)50(11)88/h23-28,30-33,45-49,53-57,59-64,77,90-91,102H,21-22,29,34-44H2,1-20H3,(H,78,89)(H,79,95)(H,80,93)(H,81,94)(H,82,92)(H,103,104)/t48-,49+,53+,54+,55+,56+,57+,59+,60+,61+,62?,63-,64+/m1/s1/i11+1,16+1 SMILES (mnx) [CH3:1][CH2:21][C@@H:48]([CH3:9])[C@@H:59]([C:72]([N:84]([CH3:18])[C@@H:60]([CH:46]([CH3:5])[CH3:6])[C:66](=[N:80][C@@H:53]([CH2:40][CH:45]([CH3:3])[CH3:4])[C:70]([N:86]([CH3:20])[C@H:63]([C:74](=[O:101])[S:108][CH2:39][CH2:37][N:78]=[C:58]([CH2:35][CH2:36][N:79]=[C:68]([C@@H:64]([C:75]([CH3:12])([CH3:13])[CH2:44][O:106][P:107]([OH:103])(=[O:104])[O:105][CH2:43][C@@H:55]([C:50]([13CH3:11])=[O:88])[NH:77][13CH3:16])[OH:91])[OH:95])[OH:89])[C:76]([CH3:14])([CH3:15])[OH:102])=[O:97])[OH:93])=[O:99])[N:82]=[C:65]([C@@H:56]1[CH2:34][CH2:29][CH2:38][N:87]1[C:71]([C@H:57]([CH2:42][C:52]1=[CH:32][CH:27]=[CH:24][CH:28]=[CH:33]1)[N:83]([CH3:17])[C:69]([C@H:54]([CH2:41][C:51]1=[CH:30][CH:25]=[CH:23][CH:26]=[CH:31]1)[N:81]=[C:67]([C@H:61]([CH:47]([CH3:7])[CH3:8])[N:85]([CH3:19])[C:73]([CH:62]([C@@H:49]([CH3:10])[CH2:22][CH3:2])[OH:90])=[O:100])[OH:94])=[O:96])=[O:98])[OH:92]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0