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(S) -3-Hydroxyhexacosanoyl-CoA

CAT: 0931-TXB-00615-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00615-01Size:10 mg
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CAS Number
1245945-31-6
Target
Others
Related Pathways
Others
Bioactivity
(S) -3-Hydroxyhexacosanoyl-CoA ((S) -3-Hydroxyhexacosanoyl-coenzyme A) is a type of very long-chain hydroxyacyl-CoA.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C[C@H](CCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C47H86N7O18P3S
Molecular Weight
1162.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-3-hydroxyhexacosanoyl-CoA

(S)-3-hydroxyhexacosanoyl-CoA is a very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is functionally related to a (S)-3-hydroxyhexacosanoic acid.

CAS Number1245945-31-6
PubChem CID25271601
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] (3S)-3-hydroxyhexacosanethioate
Molecular FormulaC47H86N7O18P3S
Molecular Weight1162.2
XLogP5.8
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count44
Heavy Atom Count76
Formal Charge0
Complexity1830
SMILES
CCCCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=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)O
InChI
InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1
InChIKey
GBMJOTOUUWGTIA-FUMULLQGSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-hydroxyhexacosanoyl-CoA
CAS: 1245945-31-6
CID: 25271601
Formula: C47H86N7O18P3S
MW: 1162.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1162.2
XLogP35.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count44
Exact Mass1161.49629109
Monoisotopic Mass1161.49629109
Topological Polar Surface Area409 Ų
Heavy Atom Count76
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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