125692-40-2

The Endothelin 3, with the CAS registry number of 125692-40-2, is also known as Endothelin III. This chemical's molecular formula is C₁₂₁H₁₆₈N₂₆O₃₃S₄ and molecular weight is 2643.04. Endothelin-3 is a protein that in humans is encoded by the EDN3 gene. The protein encoded by this gene is a member of the endothelin family. Endothelins are endothelium-derived vasoactive peptides involved in a variety of biological functions. The active form of this protein is a 21 amino acid peptide processed from the precursor protein. The active peptide is a ligand for endothelin receptor type B (EDNRB). The interaction of this endothelin with EDNRB is essential for development of neural crest-derived cell lineages, such as melanocytes and enteric neurons. Mutations in this gene and EDNRB have been associated with Hirschsprung disease (HSCR) and Waardenburg syndrome (WS), which are congenital disorders involving neural crest-derived cells. Four alternatively spliced transcript variants encoding three distinct isoforms have been observed. The dust of Endothelin-3 can not be breathed. In addition, Endothelin-3 must be stored at -20 °C.

Physical properties about Endothelin 3 are: (1)XLogP3-AA: -4.3; (2)H-Bond Donor: 34; (3)H-Bond Acceptor: 37; (4)Rotatable Bond Count: 49; (5)Tautomer Count: 1000; (6)Exact Mass: 2642.11835; (7)MonoIsotopic Mass: 2641.114995; (8)Topological Polar Surface Area: 1060; (9)Heavy Atom Count: 184; (10)Formal Charge: 0; (11)Complexity: 5720; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 25; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1) SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)Cc6ccc(cc6)O)Cc7ccc(cc7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)Cc8ccccc8)C(C)O)Cc9ccc(cc9)O)CCCCN)CC(=O)O)CCCCN)CCC(=O)O)C(C)O)N
(2) InChI: InChI=1/C121H168N26O33S4/c1-11-62(7)97(117(175)139-89(121(179)180)49-70-53-126-77-25-17-16-24-75(70)77)145-118(176)98(63(8)12-2)144-112(170)88(52-95(157)158)136-105(163)81(44-60(3)4)131-109(167)86(50-71-54-125-59-127-71)134-113(171)90-56-182-181-55-76(124)101(159)146-99(64(9)148)120(178)142-91-57-183-184-58-92(115(173)143-96(61(5)6)116(174)137-84(48-69-32-38-74(152)39-33-69)107(165)132-82(108(166)141-90)46-67-28-34-72(150)35-29-67)140-104(162)80(40-41-93(153)154)130-102(160)78(26-18-20-42-122)129-110(168)87(51-94(155)156)135-103(161)79(27-19-21-43-123)128-106(164)83(47-68-30-36-73(151)37-31-68)138-119(177)100(65(10)149)147-111(169)85(133-114(91)172)45-66-22-14-13-15-23-66/h13-17,22-25,28-39,53-54,59-65,76,78-92,96-100,126,148-152H,11-12,18-21,26-27,40-52,55-58,122-124H2,1-10H3,(H,125,127)(H,128,164)(H,129,168)(H,130,160)(H,131,167)(H,132,165)(H,133,172)(H,134,171)(H,135,161)(H,136,163)(H,137,174)(H,138,177)(H,139,175)(H,140,162)(H,141,166)(H,142,178)(H,143,173)(H,144,170)(H,145,176)(H,146,159)(H,147,169)(H,153,154)(H,155,156)(H,157,158)(H,179,180)/t62-,63-,64+,65+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,96-,97-,98-,99-,100-/m0/s1
(3) InChIKey: OQGZWNZGVYLIFX-JQWUVQPEBA