3-oxopristanoyl-CoA

Chemical Formula:

C₄₀H₆₆N₇O₁₈P₃S

Molecular Weight:

1057.979 Daltons

Monoisotopic Mass:

1061.3710887012 Daltons

SMILES:

CC(C)CCCC(C)CCCC(C)CCC(C(C)C(=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-])=O

InChI:

1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1

InChIKey:

NQFYRDGBRBDQQG-SVFBWJQPSA-J

Synonyms

[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(2,6,10,14-tetramethyl-3-oxo- pentadecanoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]- phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran-3-yl] oxyphosphonic acid

Databases

MetaCyc: 3-OXOPRISTANOYL-COA

RefMet: 3-oxopristanoyl-CoA

ChEBI: 57291

PubChem (CID): 45266544

HMDB: HMDB02057

KEGG: C07297

Reactome: 389996

Seed: cpd04508

MetaNetX: MNXM4346