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CHEBI:63689 - P1,P6-bis(5'-adenosyl)hexaphosphate

ChEBI IDCHEBI:63689
ChEBI NameP1,P6-bis(5'-adenosyl)hexaphosphate
Stars
ASCII NameP(1),P(6)-bis(5'-adenosyl)hexaphosphate
DefinitionA diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P1 and P6 positions.
Last Modified23 October 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H30N10O25P6
Net Charge0
Average Mass996.349
Monoisotopic Mass995.98093
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyPZCFFCOJNXGTIM-XPWFQUROSA-N
Roles Classification
Application:
vasoconstrictor agent  Drug used to cause constriction of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
P1,P6-bis(5'-adenosyl)hexaphosphate (CHEBI:63689) has role vasoconstrictor agent (CHEBI:50514)
P1,P6-bis(5'-adenosyl)hexaphosphate (CHEBI:63689) is a diadenosyl hexaphosphate (CHEBI:63736)
P1,P6-bis(5'-adenosyl)hexaphosphate (CHEBI:63689) is conjugate acid of P1,P6-bis(5'-adenosyl)hexaphosphate(6−) (CHEBI:63740)
Incoming Relation(s)
P1,P6-bis(5'-adenosyl)hexaphosphate(6−) (CHEBI:63740) is conjugate base of P1,P6-bis(5'-adenosyl)hexaphosphate (CHEBI:63689)
IUPAC Name 
adenosine(5')hexaphospho(5')adenosine
Synonyms  Source
Diadenosine hexaphosphateChemIDplus
P1,P6-di(Adenosine-5')hexaphosphateChemIDplus
Ap(6)AChemIDplus
Diadenosine 5',5''''-P1,P6-hexaphosphateChemIDplus
AppppppAHMDB
AP6AHMDB
Manual XrefsDatabases
B6PPDBeChem
HMDB0001282HMDB
Registry NumbersSources
Reaxys:5230931Reaxys
CAS:56983-23-4ChemIDplus
Citations