**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

apelin-13(3+)

Properties Image MNX_ID MNXM1583543 reference chebi:147395 formula C69H114N23O16S global charge 3 mol weight 1553.883 InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-Q InChI InChI=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 SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)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 SMILES (mnx) [CH3:1][CH:39]([CH3:2])[CH2:32][C@@H:47]([C:59]([NH:89][C@@H:50]([CH2:37][OH:93])[C:61]([NH:87][C@@H:48]([CH2:34][c:41]1[cH:35][n:77][cH:38][nH:81]1)[C:60]([NH:82][C@@H:43]([CH2:16][CH2:7][CH2:8][CH2:25][NH2:70])[C:57]([NH:80][CH2:36][C:55]([N:90]1[CH2:28][CH2:11][CH2:19][C@H:51]1[C:62]([NH: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]([NH: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])=[O:104])=[O:106])=[O:102])=[O:95])=[O:97])=[O:100])=[O:101])=[O:99])[NH:86][C:58]([C@H:44]([CH2:17][CH2:9][CH2:26][NH:78][C:68](=[NH:73])[NH2:74])[NH: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])[NH:84][C:56]([C@H:42]([CH2:22][CH2:23][C:54]([NH2:72])=[O:94])[NH2:71])=[O:96])=[O:105])=[O:103])=[O:98]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 1

Similar chemical compounds in external resources

Identifier	Description
CHEBI:147395 chebi:147395 XXCCRHIAIBQDPX-PEWBXTNBSA-Q	apelin-13(3+) Gln-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe(3+) L-Gln-L-Arg-L-Pro-L-Arg-L-Leu-L-Ser-L-His-L-Lys-L-Gly-L-Pro-L-Met-L-Pro-L-Phe(3+) L-glutaminyl-L-arginyl-L-prolyl-L-arginyl-L-leucyl-L-seryl-L-histidyl-L-lysylglycyl-L-prolyl-L-methionyl-L-prolyl-L-phenylalanine(3+) N(2)-[(2S)-5-amino-2-azaniumyl-5-oxopentanoyl]-N(5)-[amino(iminio)methyl]-L-ornithyl-L-prolyl-N(5)-[amino(iminio)methyl]-L-ornithyl-L-leucyl-L-seryl-L-histidyl-6-azaniumyl-L-norleucylglycyl-L-prolyl-L-methionyl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-prolinamide apelin-13 apelin-13 peptide(3+)
seed.compound:cpd14586 seedM:cpd14586 vmhM:apln13 vmhM:apln13 vmhmetabolite:apln13 vmhmetabolite:apln13 XXCCRHIAIBQDPX-PEWBXTNBSA-Q	Apelin-13
CHEBI:80131 chebi:80131 XXCCRHIAIBQDPX-PEWBXTNBSA-N	apelin-13 Gln-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe L-Gln-L-Arg-L-Pro-L-Arg-L-Leu-L-Ser-L-His-L-Lys-L-Gly-L-Pro-L-Met-L-Pro-L-Phe L-glutaminyl-L-arginyl-L-prolyl-L-arginyl-L-leucyl-L-seryl-L-histidyl-L-lysylglycyl-L-prolyl-L-methionyl-L-prolyl-L-phenylalanine Q-R-P-R-L-S-H-K-G-P-M-P-F QRPRLSHKGPMPF apelin 13 apelin-13 peptide
vmhM:CE2917 vmhM:CE2917 seedM:M_cpd14586 vmhM:M_apln13	secondary/obsolete/fantasy identifier