(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl CoA

Chemical Formula:

C₄₈H₇₆N₇O₂₁P₃S

Molecular Weight:

1212.144 Daltons

Monoisotopic Mass:

1215.4340828885001 Daltons

SMILES:

CC(CCC(O)C(C)C(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)[CH]4(CC[CH]5(C(C)4C(O)C[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7))))

InChI:

1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChIKey:

PXHZOQNODUPJKC-MTLGCJAASA-J

Synonyms

(24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA

Databases

MetaCyc: CPD-7275

ChEBI: 59807

PubChem (CID): 46878574

MetaboLights: MTBLC52050

HMDB: HMDB06890

KEGG: C05450

Reactome: 193422

Seed: cpd11263

MetaNetX: MNXM732