[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA

Chemical Formula:

C₃₁H₄₄N₇O₁₉P₃S

Molecular Weight:

943.705 Daltons

Monoisotopic Mass:

947.1938526171 Daltons

SMILES:

CC4(C(C)(C)C(CC(=O)SCCNC(=O)CCNC(C(O)C(COP(=O)([O-])OP(OCC1(OC(C(O)C1OP([O-])([O-])=O)N2(C3(N=CN=C(C(N=C2)=3)N))))([O-])=O)(C)C)=O)OC(=O)C=4)

InChI:

1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17?,18-,23?,24?,25?,29?/m1/s1

InChIKey:

QVDBPCIECHFDHZ-REMLWJLGSA-J

Synonyms

5-hydroxy-3,4,4-trimethyl-Δ²-pimeloyl-CoA-Δ-lactone

Databases

MetaCyc: CPD-868

PubChem (CID): 90658238 57339261

Seed: cpd25375

MetaNetX: MNXM10312

KEGG: C20321

ChEBI: 64785