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Apelin-13

CAT: 0024-sc-351718Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
217082-58-1

Chemical Information

Apelin-13

Apelin-13 is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, a neuroprotective agent, a human metabolite and an autophagy inhibitor. It is a conjugate base of an apelin-13(3+).

CAS Number217082-58-1
PubChem CID25078060
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular FormulaC69H111N23O16S
Molecular Weight1550.8
XLogP-7.1
Topological Polar Surface Area658
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count47
Heavy Atom Count109
Formal Charge0
Complexity3140
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N
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)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKey
XXCCRHIAIBQDPX-PEWBXTNBSA-N
Chemical Structure
2D Structure
2D structure of Apelin-13
CAS: 217082-58-1
CID: 25078060
Formula: C69H111N23O16S
MW: 1550.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1550.8
XLogP3-7.1
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count47
Exact Mass1549.82998572
Monoisotopic Mass1549.82998572
Topological Polar Surface Area658 Ų
Heavy Atom Count109
Formal Charge0
Complexity3140
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C3633-10Apelin-13
CRB1000443-01[Pyr]-Apelin-13
HY-P3162(Ala13) -Apelin-13
MBS5763679Apelin-13 TFA
MBS5763528[Pyr1]-Apelin-13

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