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Chenodeoxycholyl-CoA

CAT: 0931-TYD-03407-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03407-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60731-52-4
Target
Others
Related Pathways
Others
Bioactivity
Chenodeoxycholyl-CoA (Chenodeoxycholoyl-coenzyme A) is a derivative of coenzyme A.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@H]3O)(C[C@H](O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@@H]5[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O5)N6C=7C(N=C6)=C(N)N=CN7)(=O)O)(=O)O)(C)C)O)=O)=O)=O)C)[H])[H]
Molecular Formula
C45H74N7O19P3S
Molecular Weight
1142.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Chenodeoxycholoyl-CoA

Chenodeoxycholoyl-CoA is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).

CAS Number60731-52-4
PubChem CID11966205
IUPAC NameS-[2-[3-[[(2R)-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] (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
Molecular FormulaC45H74N7O19P3S
Molecular Weight1142.1
XLogP-0.5
Topological Polar Surface Area429
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Heavy Atom Count75
Formal Charge0
Complexity2170
SMILES
C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
InChI
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey
IIWDDMINEZBCTG-RUAADODMSA-N
Chemical Structure
2D Structure
2D structure of Chenodeoxycholoyl-CoA
CAS: 60731-52-4
CID: 11966205
Formula: C45H74N7O19P3S
MW: 1142.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1142.1
XLogP3-0.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Exact Mass1141.39730532
Monoisotopic Mass1141.39730532
Topological Polar Surface Area429 Ų
Heavy Atom Count75
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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