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S- (Hydrogen3-hydroxypentanedioate) -CoA

CAT: 0013-GTR19268596-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268596-01Size:50 mg
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Description
S- (Hydrogen3-hydroxypentanedioate) -CoA (Coenzyme A, S- (hydrogen3-hydroxypentanedioate) ) is a derivative of coenzyme A.
CAS Number
35192-10-0
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 (CC (CC (O) =O) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C26H42N7O20P3S
Molecular Weight
897.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-hydroxyglutaryl-coenzyme A
CAS Number35192-10-0
PubChem CID3082417
IUPAC Name5-[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]ethylsulfanyl]-3-hydroxy-5-oxopentanoic acid
Molecular FormulaC26H42N7O20P3S
Molecular Weight897.6
XLogP-6.8
Topological Polar Surface Area446
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count24
Heavy Atom Count57
Formal Charge0
Complexity1560
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)O)O
InChI
InChI=1S/C26H42N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-14,19-21,25,34,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,19-,20-,21+,25-/m1/s1
InChIKey
IIYZSYKTQRIPRG-MJBWAWCGSA-N
Chemical Structure
2D Structure
2D structure of 3-hydroxyglutaryl-coenzyme A
CAS: 35192-10-0
CID: 3082417
Formula: C26H42N7O20P3S
MW: 897.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight897.6
XLogP3-6.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count24
Exact Mass897.14181892
Monoisotopic Mass897.14181892
Topological Polar Surface Area446 Ų
Heavy Atom Count57
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-CE01801S- (Hydrogen3-hydroxypentanedioate) -CoA
HY-CE01797S- (Hydrogen3-ethyl-3-hydroxypentanedioate) -CoA
JH256121Diethyl 3-hydroxypentanedioate
OR1100377-01Dimethyl 2-hydroxypentanedioate
OR1042720-01Diethyl 2-hydroxypentanedioate
OR80783-01Dimethyl 3-hydroxypentanedioate
OR88881-01(R) -Dimethyl 2-hydroxypentanedioate
OR1013000-01Disodium 2-Hydroxypentanedioate
TRC-D482740-100MGDiethyl 2-Hydroxypentanedioate (>90%)
TRC-D263090-1GDisodium hydrogen3,5-disulphonatobenzoate

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