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

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kinetensin-(1-8)

	Properties	Image
MNX_ID	MNXM1094932
reference	chebi:147365
formula	C₅₀H₇₆N₁₆O₁₀
global charge	2
mol weight	1061.26
InChIKey	KLNGALQMFAURPH-NOQNJSOHSA-P
InChI	InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/p+2/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1
SMILES	CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1
SMILES (mnx)	[CH3:1][CH2:4][C@H:28]([CH3:2])[C@@H:40]([C:46](=[N:60][C@@H:29]([CH3:3])[C:41](=[N:61][C@@H:34]([CH2:13][CH2:8][CH2:20][NH:57][C:49](=[NH:52])[NH2:53])[C:42](=[N:62][C@@H:35]([CH2:14][CH2:9][CH2:21][NH:58][C:50](=[NH:54])[NH2:55])[C:43](=[N:64][C@@H:37]([CH2:25][C:32]1=[CH:26][N:56]=[CH:27][NH:59]1)[C:47]([N:66]1[CH2:22][CH2:10][CH2:15][C@H:39]1[C:45](=[N:63][C@@H:36]([CH2:23][C:31]1=[CH:17][CH:19]=[C:33]([OH:67])[CH:18]=[CH:16]1)[C:44](=[N:65][C@@H:38]([CH2:24][C:30]1=[CH:11][CH:6]=[CH:5][CH:7]=[CH:12]1)[C:48](=[O:75])[OH:76])[OH:71])[OH:72])=[O:74])[OH:70])[OH:69])[OH:68])[OH:73])[NH2:51]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:147365 chebi:147365 KLNGALQMFAURPH-NOQNJSOHSA-P	kinetensin-(1-8) Ile-Ala-Arg-Arg-His-Pro-Tyr-Phe(2+) L-isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanine(2+) N-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]-L-alanyl-N(5)-[amino(iminio)methyl]-L-ornithyl-N(5)-[amino(iminio)methyl]-L-ornithyl-L-histidyl-L-prolyl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-tyrosinamide kinetensin (1-8)(2+) kinetensin-(1-8)(2+)
bigg.metabolite:CE5789 biggM:CE5789 KLNGALQMFAURPH-NOQNJSOHSA-P	Kinetensin 1-8
hmdb:HMDB0012985 KLNGALQMFAURPH-NOQNJSOHSA-N	Kinetensin 1-8 (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid (2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoate (Des-leu9)-kinetensin 1-8-Kinetensin H-Ile-ala-arg-arg-his-pro-tyr-phe-OH Histamine-releasing peptide I-a-R-R-H-p-y-F IARRHPYF Ile-ala-arg-arg-his-pro-tyr-phe Ile-ala-arg-arg-his-pro-tyr-pro-tyr-phe Isoleucyl-alanyl-arginyl-arginyl-histidyl-prolyl-tyrosyl-prolyl-tyrosyl-phenylalanine KT(1-8) Kinetensin-(1-8) L-Ile-L-ala-L-arg-L-arg-L-his-L-pro-L-tyr-L-phe L-Isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanine
CHEBI:149501 chebi:149501 KLNGALQMFAURPH-NOQNJSOHSA-N	kinetensin (1-8) (des-Leu9)-kinetensin H-Ile-Ala-Arg-Arg-His-Pro-Tyr-Phe-OH I-A-R-R-H-P-Y-F IARRHPYF Ile-Ala-Arg-Arg-His-Pro-Tyr-Phe KT(1-8) L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe L-isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanine histamine-releasing peptide kinetensin 1-8 kinetensin-(1-8)
vmhM:CE5789 vmhmetabolite:CE5789 KLNGALQMFAURPH-NOQNJSOHSA-N	kinetensin 1-8
hmdb:HMDB12985 biggM:M_CE5789 vmhM:M_CE5789	secondary/obsolete/fantasy identifier