Search MNXref
 Feedback

Neuromedin B

PropertiesImage
MNX_IDMNXM1104163 Image of MNXM1104163
referencebiggM:CE5794
formulaC52H74N15O12S
global charge1
mol weight1133.324
InChIKeyYPFNACALNKVZNK-ICQOWDAWSA-O
InChIInChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/p+1/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1
SMILESCSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=[NH2+])[O-])NC(=O)C[NH3+])[C@@H](C)O)C(=[NH2+])[O-]
MNX internals
InChI (mnx)InChI=1/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1 Image of MNXM1104163
SMILES (mnx)[CH3:1][CH:27]([CH3:2])[CH2:17][C@@H:36]([C:48](=[N:66][C@H:38]([CH2:19][C:31]1=[CH:23][NH:57][C:34]2=[CH:14][CH:10]=[CH:9][CH:13]=[C:33]12)[C:47](=[N:60][C@H:28]([CH3:3])[C:46](=[N:67][C@@H:44]([C@@H:29]([CH3:4])[OH:68])[C:52](=[N:58][CH2:25][C:43](=[N:62][C@@H:39]([CH2:20][C:32]1=[CH:24][N:56]=[CH:26][NH:59]1)[C:50](=[N:65][C@H:37]([CH2:18][C:30]1=[CH:11][CH:7]=[CH:6][CH:8]=[CH:12]1)[C:49](=[N:63][C@@H:35]([CH2:15][CH2:16][S:80][CH3:5])[C:45](=[NH:55])[OH:72])[OH:76])[OH:77])[OH:71])[OH:79])[OH:73])[OH:74])[OH:75])[N:64]=[C:51]([C@@H:40]([CH2:21][C:41](=[NH:54])[OH:69])[N:61]=[C:42]([CH2:22][NH2:53])[OH:70])[OH:78]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE5794
biggM:CE5794
YPFNACALNKVZNK-ICQOWDAWSA-O 		Neuromedin B
Gly-Asn-Leu
hmdb:HMDB0013018
YPFNACALNKVZNK-ICQOWDAWSA-N 		Neuromedin B
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidate
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidate
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidic acid
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid
Gly-asn-leu-TRP-ala-THR-gly-his-phe-met-NH2
Glycyl-arginyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamide
Neuromedin b

vmhM:CE5794
vmhmetabolite:CE5794
YPFNACALNKVZNK-ICQOWDAWSA-N 		neuromedin B

hmdb:HMDB13018
biggM:M_CE5794
vmhM:M_CE5794 		secondary/obsolete/fantasy identifier