Hexanoyl-coenzyme A

Molecular Formula: C₂₇H₄₆N₇O₁₇P₃S

InChI: InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2

InChIKey: InChIKey=OEXFMSFODMQEPE-NIAXVYOBDX
SMILES: CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23

CAS number 5060-32-2

Names:
    CHEBI:27540
    Coenzyme A, S-hexanoate
    Hexanoyl-CoA
    hexanoyl-CoA
    hexanoyl-coenzyme a
    Hexanoyl-coenzyme A
    3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino
    5060-32-2
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 449118
    Beilstein =78347
    CAS 5060-32-2 (from NIST)
    ChEBI 27540
    Kegg C05270
    PubChem ID 7657
    PubChem ID 8144493