MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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mastoparan-B

	Properties	Image
MNX_ID	MNXM157730
reference	chebi:78511
formula	C₇₈H₁₃₈N₂₀O₁₆
global charge	0
mol weight	1612.086
InChIKey	NSFBOCKFBVQQKB-CQWNSWRRSA-N
InChI	InChI=1S/C78H138N20O16/c1-14-47(12)64(98-75(111)61(41-100)94-70(106)55(29-19-23-33-81)90-73(109)58(37-44(6)7)92-69(105)54(28-18-22-32-80)88-67(103)51(83)35-42(2)3)78(114)97-63(46(10)11)77(113)95-60(40-99)74(110)93-59(38-49-39-85-52-26-16-15-25-50(49)52)72(108)86-48(13)66(102)87-53(27-17-21-31-79)68(104)89-56(30-20-24-34-82)71(107)96-62(45(8)9)76(112)91-57(65(84)101)36-43(4)5/h15-16,25-26,39,42-48,51,53-64,85,99-100H,14,17-24,27-38,40-41,79-83H2,1-13H3,(H2,84,101)(H,86,108)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,112)(H,92,105)(H,93,110)(H,94,106)(H,95,113)(H,96,107)(H,97,114)(H,98,111)/t47-,48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C

MNX internals

InChI (mnx)	InChI=1/C78H138N20O16/c1-14-47(12)64(98-75(111)61(41-100)94-70(106)55(29-19-23-33-81)90-73(109)58(37-44(6)7)92-69(105)54(28-18-22-32-80)88-67(103)51(83)35-42(2)3)78(114)97-63(46(10)11)77(113)95-60(40-99)74(110)93-59(38-49-39-85-52-26-16-15-25-50(49)52)72(108)86-48(13)66(102)87-53(27-17-21-31-79)68(104)89-56(30-20-24-34-82)71(107)96-62(45(8)9)76(112)91-57(65(84)101)36-43(4)5/h15-16,25-26,39,42-48,51,53-64,85,99-100H,14,17-24,27-38,40-41,79-83H2,1-13H3,(H2,84,101)(H,86,108)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,112)(H,92,105)(H,93,110)(H,94,106)(H,95,113)(H,96,107)(H,97,114)(H,98,111)/t47-,48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
SMILES (mnx)	[CH3:1][CH2:14][C@H:47]([CH3:12])[C@@H:64]([C:78](=[N:97][C@@H:63]([CH:46]([CH3:10])[CH3:11])[C:77](=[N:95][C@@H:60]([CH2:40][OH:99])[C:74](=[N:93][C@@H:59]([CH2:38][C:49]1=[CH:39][NH:85][C:52]2=[CH:26][CH:16]=[CH:15][CH:25]=[C:50]12)[C:72](=[N:86][C@@H:48]([CH3:13])[C:66](=[N:87][C@@H:53]([CH2:27][CH2:17][CH2:21][CH2:31][NH2:79])[C:68](=[N:89][C@@H:56]([CH2:30][CH2:20][CH2:24][CH2:34][NH2:82])[C:71](=[N:96][C@@H:62]([CH:45]([CH3:8])[CH3:9])[C:76](=[N:91][C@@H:57]([CH2:36][CH:43]([CH3:4])[CH3:5])[C:65](=[NH:84])[OH:101])[OH:112])[OH:107])[OH:104])[OH:102])[OH:108])[OH:110])[OH:113])[OH:114])[N:98]=[C:75]([C@H:61]([CH2:41][OH:100])[N:94]=[C:70]([C@H:55]([CH2:29][CH2:19][CH2:23][CH2:33][NH2:81])[N:90]=[C:73]([C@H:58]([CH2:37][CH:44]([CH3:6])[CH3:7])[N:92]=[C:69]([C@H:54]([CH2:28][CH2:18][CH2:22][CH2:32][NH2:80])[N:88]=[C:67]([C@H:51]([CH2:35][CH:42]([CH3:2])[CH3:3])[NH2:83])[OH:103])[OH:105])[OH:109])[OH:106])[OH:111]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:78511 chebi:78511 NSFBOCKFBVQQKB-CQWNSWRRSA-N	mastoparan-B L-leucyl-L-lysyl-L-leucyl-L-lysyl-L-seryl-L-isoleucyl-L-valyl-L-seryl-L-tryptophyl-L-alanyl-L-lysyl-L-lysyl-L-valyl-L-leucinamide Leu-Lys-Leu-Lys-Ser-Ile-Val-Ser-Trp-Ala-Lys-Lys-Val-Leu-NH2 MP-B Mast cell degranulating peptide (Vespa basalis)