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Neurotensin 1-10

PropertiesImage
MNX_IDMNXM64522 Image of MNXM64522
referencebiggM:CE2862
formulaC57H91N18O16
global charge1
mol weight1284.465
InChIKeyHRJVZMYUVJBTHQ-AYDUOSKHSA-O
InChIInChI=1S/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/p+1/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1 Image of MNXM64522
SMILES (mnx)[CH3:1][CH:30]([CH3:2])[CH2:27][C@H:38]([C:49](=[N:72][C@@H:39]([CH2:28][C:31]1=[CH:15][CH:17]=[C:32]([OH:76])[CH:16]=[CH:14]1)[C:50](=[N:67][C@H:35]([CH2:19][CH2:21][C:45](=[O:79])[OH:80])[C:48](=[N:73][C@H:40]([CH2:29][C:43](=[NH:59])[OH:77])[C:51](=[N:70][C@H:36]([CH2:9][CH2:3][CH2:4][CH2:22][NH2:58])[C:53]([N:74]1[CH2:25][CH2:7][CH2:12][C@H:41]1[C:52](=[N:68][C@@H:33]([CH2:10][CH2:5][CH2:23][NH:64][C:56](=[NH:60])[NH2:61])[C:46](=[N:69][C@H:37]([CH2:11][CH2:6][CH2:24][NH:65][C:57](=[NH:62])[NH2:63])[C:54]([N:75]1[CH2:26][CH2:8][CH2:13][C@H:42]1[C:55](=[O:90])[OH:91])=[O:89])[OH:81])[OH:87])=[O:88])[OH:86])[OH:83])[OH:85])[OH:84])[N:71]=[C:47]([C@H:34]1[CH2:18][CH2:20][C:44]([OH:78])=[N:66]1)[OH:82]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE2862
biggM:CE2862
HRJVZMYUVJBTHQ-AYDUOSKHSA-O 		Neurotensin 1-10
Pglu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro
hmdb:HMDB0013023
HRJVZMYUVJBTHQ-AYDUOSKHSA-N 		Neurotensin 1-10
(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2R)-2-{[(2S)-2-({[(2S)-1-[(2R)-6-amino-2-{[(2R)-2-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylate
Neurotensin (1-10)
Neurotensin fragment 1-10
PGlu-leu-tyr-glu-asn-lys-pro-arg-arg-pro
Pyroglutamyl-leucyl-tyrosyl-glutamyl-asparaginyl-lysyl-prolyl-arginy-arginyl-proline

vmhM:CE2862
vmhmetabolite:CE2862
HRJVZMYUVJBTHQ-AYDUOSKHSA-O 		neurotensin 1-10

hmdb:HMDB13023
biggM:M_CE2862
vmhM:M_CE2862 		secondary/obsolete/fantasy identifier