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Caffeoyl-CoA

CAT: 0013-GTR19218063-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218063-01Size:5 mg
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Description
Caffeoyl-CoA is isolated from Gramineae leaf tissues with a Km of 1.45 μM. It serves as a key substrate in phenylpropanoid metabolism for lignin biosynthesis and is used in vitro for enzyme kinetic assays and plant biochemical pathway research.
CAS Number
53034-79-0
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 (C=CC4=CC (O) =C (O) C=C4) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C30H42N7O19P3S
Molecular Weight
929.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

caffeoyl-coenzyme A

structure given in first source

CAS Number53034-79-0
PubChem CID6119622
IUPAC NameS-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
Molecular FormulaC30H42N7O19P3S
Molecular Weight929.7
XLogP-4.3
Topological Polar Surface Area429
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count22
Heavy Atom Count60
Formal Charge0
Complexity1670
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+
InChIKey
QHRGJMIMHCLHRG-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of caffeoyl-coenzyme A
CAS: 53034-79-0
CID: 6119622
Formula: C30H42N7O19P3S
MW: 929.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight929.7
XLogP3-4.3
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count22
Exact Mass929.14690430
Monoisotopic Mass929.14690430
Topological Polar Surface Area429 Ų
Heavy Atom Count60
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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