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neurotensin

MNXM64520 is deprecated and here replaced by MNXM1105071
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1105071 Image of MNXM1105071
referencechebi:147362
formulaC78H122N21O20
global charge1
mol weight1673.961
InChIKeyPCJGZPGTCUMMOT-ISULXFBGSA-O
InChIInChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p+1/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 Image of MNXM1105071
SMILES (mnx)[CH3:1][CH2:7][C@H:43]([CH3:6])[C@@H:63]([C:73](=[N:96][C@@H:57]([CH2:37][CH:42]([CH3:4])[CH3:5])[C:76](=[O:118])[OH:119])[OH:115])[N:97]=[C:70]([C@H:55]([CH2:39][C:45]1=[CH:22][CH:26]=[C:47]([OH:101])[CH:25]=[CH:21]1)[N:95]=[C:72]([C@@H:59]1[CH2:18][CH2:13][CH2:35][N:99]1[C:75]([C@H:52]([CH2:16][CH2:11][CH2:33][NH:86][C:78](=[NH:83])[NH2:84])[N:90]=[C:64]([C@H:48]([CH2:15][CH2:10][CH2:32][NH:85][C:77](=[NH:81])[NH2:82])[N:89]=[C:71]([C@@H:58]1[CH2:17][CH2:12][CH2:34][N:98]1[C:74]([C@H:51]([CH2:14][CH2:8][CH2:9][CH2:31][NH2:79])[N:91]=[C:69]([C@H:56]([CH2:40][C:60](=[NH:80])[OH:102])[N:94]=[C:66]([C@H:50]([CH2:28][CH2:30][C:62](=[O:104])[OH:105])[N:88]=[C:68]([C@H:54]([CH2:38][C:44]1=[CH:20][CH:24]=[C:46]([OH:100])[CH:23]=[CH:19]1)[N:93]=[C:67]([C@H:53]([CH2:36][CH:41]([CH3:2])[CH3:3])[N:92]=[C:65]([C@@H:49]1[CH2:27][CH2:29][C:61]([OH:103])=[N:87]1)[OH:107])[OH:109])[OH:110])[OH:108])[OH:111])=[O:116])[OH:113])[OH:106])=[O:117])[OH:114])[OH:112]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:147362
chebi:147362
PCJGZPGTCUMMOT-ISULXFBGSA-O 		neurotensin
5-oxo-L-prolyl-L-leucyl-L-tyrosyl-5-oxidanidyl-5-oxidanylidene-L-norvalyl-L-asparaginyl-6-azaniumyl-L-norleucyl-L-prolyl-N(5)-[amino(iminio)methyl]-L-ornithyl-N(5)-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-tyrosyl-N-[(1S)-1-carboxylato-3-methylbutyl]-L-isoleucinamide
L-Pyr-L-Leu-L-Tyr-L-Glu-L-Asn-L-Lys-L-Pro-L-Arg-L-Arg-L-Pro-L-Tyr-L-Ile-L-Leu(1+)
L-pyroglutamyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparagyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine(1+)
Pyr-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu(1+)
neurotensin(1+)

seed.compound:cpd11960
seedM:cpd11960
PCJGZPGTCUMMOT-ISULXFBGSA-O 		Neurotensin

vmhM:C01836
vmhmetabolite:C01836
PCJGZPGTCUMMOT-ISULXFBGSA-O 		Neurotensin
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

CHEBI:7542
chebi:7542
PCJGZPGTCUMMOT-ISULXFBGSA-N 		neurotensin
5-oxo-L-Pro-L-Leu-L-Tyr-L-Glu-L-Asn-L-Lys-L-Pro-L-Arg-L-Arg-L-Pro-L-Tyr-L-Ile-L-Leu
5-oxo-L-Pro-L-Leu-L-Tyr-L-Glu-L-Asn-L-Lys-L-Pro-L-Arg-L-Arg-L-Pro-L-Tyr-L-Ile-L-Leu-OH
5-oxo-L-prolyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparaginyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine
<Glu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH
Glp-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH
L-Pyr-L-Leu-L-Tyr-L-Glu-L-Asn-L-Lys-L-Pro-L-Arg-L-Arg-L-Pro-L-Tyr-L-Ile-L-Leu
L-pyroglutamyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparagyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine
Pyr-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu
neurotensin (1-13)
neurotensin 1-13
neurotensin-(1-13)

seedM:M_cpd11960
vmhM:M_C01836 		secondary/obsolete/fantasy identifier