4,8,12-trimethyltridecanoyl-CoA

Chemical Formula:

C₃₇H₆₂N₇O₁₇P₃S

Molecular Weight:

1001.915 Daltons

Monoisotopic Mass:

1005.3448739507 Daltons

SMILES:

CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]

InChI:

1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1

InChIKey:

ZYUOZFCHODHLHG-LEJRVOBCSA-J

Synonyms

[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(4,8,12- trimethyltridecanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl] propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran- 3-yl]oxyphosphonic acid

Databases

MetaCyc: 4812-TRIMETHYLTRIDECANOYL-COA

ChEBI: 57351

PubChem (CID): 45266580

HMDB: HMDB60167

KEGG: C07296

Reactome: 390002

Seed: cpd04507

MetaNetX: MNXM4355