3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA

Substructure search Find similar structures

Basic information

Standard SMILES: CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C1CCC2C3C(C[C@H](O)C12C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIKey: PXHZOQNODUPJKC-QVXJXFLKSA-N
Molecular formula: C48H80N7O21P3S
Average molar mass: 1,216.2 g/mol
Monoisotopic mass: 1,215.43408475

Names & identifiers

Preferred name: 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
IUPAC: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2-methyl-6-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate

Names & synonyms

3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoADTXSID4013431163a,7a,12a,24z-Tetrahydroxy-5b-cholestanoyl-CoA3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-Coenzyme A3a,7a,12a,24z-Tetrahydroxy-5b-cholestanoyl-Coenzyme A3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-Coenzyme A3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-Coenzyme A(24R,25R)-3-alpha,7-alpha,12-alpha,24-tetrahydroxy-5-beta-cholestanoyl-CoA(24R,25R)-3-alpha,7-alpha,12-alpha,24-tetrahydroxy-5-beta-cholestanoyl-Coenzyme A

Database identifiers

PubChem CID: 440677
DTXSID: DTXSID401343116

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 470 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 26
Rotatable bonds: 26
Heavy atoms: 80
Formal charge: 0
Complexity: 2,320

Experimental & physicochemical properties

Physical DescriptionSolid

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Metabolite Pathways27-Hydroxylase Deficiency

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…