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Endothelin 1 (swine, human)

CAT: 0931-T19309-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T19309-01Size:5 mg
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CAS Number
117399-94-7
Target
Reactive Oxygen Species
Related Pathways
NF-κB, Immunology/Inflammation, Metabolism
Bioactivity
Endothelin 1 (swine, human) is a potent endogenous vasoconstrictor peptide released primarily by endothelial cells and acting through ETA and ETB receptors. Endothelin 1 (swine, human) mediates vascular smooth-muscle contraction, promotes fibrosis, stimulates reactive oxygen species production, and induces pro-inflammatory signaling, making it central to studies of vascular dysfunction, hypertension, and oxidative stress–associated pathology.
Smiles
C([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC1=CN=CN1)NC(=O)[C@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(O)C=C4)NC(=O)[C@H]([C@H](C)C)NC(=O)[C@]5(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSSC2)(CSSC5)[H])[H])=O)CC(C)C)=O)CC(O)=O)=O)[C@H](CC)C)=O)[C@H](CC)C)=O)C(O)=O)C=6C=7C(NC6)=CC=CC7
Molecular Formula
C109H159N25O32S5
Molecular Weight
2491.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Endothelin-1

Endothelin 1 is under investigation in clinical trial NCT00745693 (The Effects of Diesel Exhaust Inhalation on Vascular Function - the Role of Endothelin).

CAS Number117399-94-7
PubChem CID16212950
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC109H159N25O32S5
Molecular Weight2491.9
XLogP-3.7
Topological Polar Surface Area1040
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count40
Rotatable Bond Count47
Heavy Atom Count171
Formal Charge0
Complexity5300
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N
InChI
InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
InChIKey
ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
Chemical Structure
2D Structure
2D structure of Endothelin-1
CAS: 117399-94-7
CID: 16212950
Formula: C109H159N25O32S5
MW: 2491.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2491.9
XLogP3-3.7
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count40
Rotatable Bond Count47
Exact Mass2491.0220087
Monoisotopic Mass2490.0186539
Topological Polar Surface Area1040 Ų
Heavy Atom Count171
Formal Charge0
Complexity5300
Isotope Atom Count0
Defined Atom Stereocenter Count23
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
HY-P0202-01Endothelin 1 (swine, human)
HY-P0202A-01Endothelin 1 (swine, human) (TFA)
MBS3847288-01Endothelin 1 (swine, human)(TFA)
A22218-5Endothelin 1 (swine, human) 5mg
A22218-1Endothelin 1 (swine, human) 1mg
MBS5765609Endothelin 1 (swine, human) acetate
A22218-10Endothelin 1 (swine, human) 10mg
A22585-5Endothelin 1 (swine, human) (TFA) 5mg
A22585-10Endothelin 1 (swine, human) (TFA) 10mg
A22585-1Endothelin 1 (swine, human) (TFA) 1mg

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