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(E) -2,3-Didehydropristanoyl-CoA

CAT: 0931-TXB-00725-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00725-01Size:10 mg
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CAS Number
186690-06-2
Target
Others
Related Pathways
Others
Bioactivity
(E) -2,3-Didehydropristanoyl-CoA (trans-2,3-Dehydropristanoyl-coenzyme A) is a type of long-chain acyl-coenzyme A.
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/CCC(CCCC(CCCC(C)C)C)C)/C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C40H70N7O17P3S
Molecular Weight
1046.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(E)-2,3-didehydropristanoyl-CoA

(E)-2,3-didehydropristanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a monounsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-).

CAS Number186690-06-2
PubChem CID56927963
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] (E)-2,6,10,14-tetramethylpentadec-2-enethioate
Molecular FormulaC40H70N7O17P3S
Molecular Weight1046.0
XLogP2.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Heavy Atom Count68
Formal Charge0
Complexity1800
SMILES
CC(C)CCCC(C)CCCC(C)CC/C=C(\C)/C(=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
InChI
InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1
InChIKey
WLOASZHRLIOYIA-TXRROMTDSA-N
Chemical Structure
2D Structure
2D structure of (E)-2,3-didehydropristanoyl-CoA
CAS: 186690-06-2
CID: 56927963
Formula: C40H70N7O17P3S
MW: 1046.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1046.0
XLogP32.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Exact Mass1045.37617596
Monoisotopic Mass1045.37617596
Topological Polar Surface Area389 Ų
Heavy Atom Count68
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-CE00307(E) -2,3-Didehydropristanoyl-CoA
HY-CE006262,3-Epoxybenzoyl-CoA
HY-CE006252,3-Dimethylideneoctanedioyl-CoA
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GTR19253009-012,3, -Dihydroxybenzoylserine-CoA
HY-CE006342,3-Dimethylidenepentanedioyl-CoA
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