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(3S) -3-Hydroxyicosanoyl-CoA

CAT: 0013-GTR19253776-01Size: 50 mgDry Ice: NoHazardous: No
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Description
(3S) -3-Hydroxyicosanoyl-CoA ((3S) -3-Hydroxyicosanoyl-coenzyme A) is a 3-hydroxyicosanoyl coenzyme A, formed through the condensation of the thiol group of coenzyme A with the carboxyl group of (3S) -hydroxyicosanoic acid.
CAS Number
226558-54-9
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] (CCCCCCCCCCCCCCCCC) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C41H74N7O18P3S
Molecular Weight
1078.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S)-3-hydroxyicosanoyl-CoA

(3S)-3-hydroxyicosanoyl-CoA is a 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a long-chain (3S)-hydroxy fatty acyl-CoA and a 3-hydroxyicosanoyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-CoA(4-).

CAS Number226558-54-9
PubChem CID91828278
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-hydroxyicosanethioate
Molecular FormulaC41H74N7O18P3S
Molecular Weight1078.1
XLogP2.5
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count38
Heavy Atom Count70
Formal Charge0
Complexity1730
SMILES
CCCCCCCCCCCCCCCCC[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/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30+,34+,35+,36-,40+/m0/s1
InChIKey
KNSVYMFEJLUJST-JKRKJKJSSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-hydroxyicosanoyl-CoA
CAS: 226558-54-9
CID: 91828278
Formula: C41H74N7O18P3S
MW: 1078.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1078.1
XLogP32.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count38
Exact Mass1077.40239070
Monoisotopic Mass1077.40239070
Topological Polar Surface Area409 Ų
Heavy Atom Count70
Formal Charge0
Complexity1730
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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Alternative Products

CatalogName
TXB-00617-01(3S) -3-Hydroxyicosanoyl-CoA
HY-CE00281(3S) -3-Hydroxyadipyl-CoA
HY-CE00413(3S) -3-Hydroxyoleoyl-CoA
TYD-02493-01(3S) -3-Hydroxydocosanoyl-CoA
TYD-02296-01(3S) -3-Hydroxytetracosanoyl-CoA
HY-CE00433(3S,7Z) -3-Hydroxyhexadecenoyl-CoA
TYD-02449-01(3S) -Hydroxyhexadecanedioyl-CoA
HY-CE00329(3S) -Hydroxytetradecanedioyl-CoA
TYD-02401-01(3S) -Citryl-CoA
TXB-00765-01(3S) -Citramalyl-CoA

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