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Apelin-13

PropertiesImage
MNX_IDMNXM1105086 Image of MNXM1105086
referencebiggM:CE2917
formulaC69H114N23O16S
global charge3
mol weight1553.883
InChIKeyXXCCRHIAIBQDPX-YHQCEEEXSA-Q
InChIInChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/p+3/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1
SMILESCSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 Image of MNXM1105086
SMILES (mnx)[CH3:1][CH:39]([CH3:2])[CH2:32][C@@H:47]([C:59](=[N:89][C@@H:50]([CH2:37][OH:93])[C:61](=[N:87][C@@H:48]([CH2:34][C:41]1=[CH:35][N:77]=[CH:38][NH:81]1)[C:60](=[N:82][C@H:43]([CH2:16][CH2:7][CH2:8][CH2:25][NH2:70])[C:57](=[N:80][CH2:36][C:55]([N:90]1[CH2:28][CH2:11][CH2:19][C@@H:51]1[C:62](=[N:85][C@H:46]([CH2:24][CH2:31][S:109][CH3:3])[C:66]([N:92]1[CH2:30][CH2:13][CH2:21][C@H:53]1[C:64](=[N:88][C@H:49]([CH2:33][C:40]1=[CH:14][CH:5]=[CH:4][CH:6]=[CH:15]1)[C:67](=[O:107])[OH:108])[OH:104])=[O:106])[OH:102])=[O:95])[OH:97])[OH:100])[OH:101])[OH:99])[N:86]=[C:58]([C@H:44]([CH2:17][CH2:9][CH2:26][NH:78][C:68](=[NH:73])[NH2:74])[N:83]=[C:63]([C@H:52]1[CH2:20][CH2:12][CH2:29][N:91]1[C:65]([C@H:45]([CH2:18][CH2:10][CH2:27][NH:79][C:69](=[NH:75])[NH2:76])[N:84]=[C:56]([C@H:42]([CH2:22][CH2:23][C:54](=[NH:72])[OH:94])[NH2:71])[OH:96])=[O:105])[OH:103])[OH:98]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE2917
biggM:CE2917
XXCCRHIAIBQDPX-YHQCEEEXSA-Q 		Apelin-13
hmdb:HMDB0012894
XXCCRHIAIBQDPX-YHQCEEEXSA-N 		Apelin-13
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoic acid
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Apelin-13 peptide
prepro-65-77-Apelin

vmhM:CE2917
vmhmetabolite:CE2917
XXCCRHIAIBQDPX-YHQCEEEXSA-N 		apelin-13

hmdb:HMDB12894
biggM:M_CE2917
vmhM:M_CE2917 		secondary/obsolete/fantasy identifier