(25S)-3-oxocholest-4-en-26-oyl-CoA

Chemical Formula:

C₄₈H₇₂N₇O₁₈P₃S

Molecular Weight:

1160.114 Daltons

Monoisotopic Mass:

1163.4180388938003 Daltons

SMILES:

CC(CCCC(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-])C)[CH]6(CC[CH]7([CH]5(CCC4(=CC(=O)CCC(C)4[CH]5CCC(C)67))))

InChI:

1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

InChIKey:

QHTNQHCVKNUPEI-ZAXAEIALSA-J

Synonyms

(25S)-cholest-4-en-3-one-26-oyl-CoA

Databases

MetaCyc: CPD-13691

ChEBI: 83819

PubChem (CID): 86290149

MetaNetX: MNXM8127

KEGG: C20840