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11,12-Didehydroacyl-CoA

CAT: 0013-GTR19253686-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253686-01Size:50 mg
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Description
11,12-Didehydroacyl-CoA (11,12-Didehydroacyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
154826-80-9
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 (CCCCCCCCCC=C) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C33H56N7O17P3S
Molecular Weight
947.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

11,12-didehydroacyl-CoA
CAS Number154826-80-9
PubChem CID25058185
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] dodec-11-enethioate
Molecular FormulaC33H56N7O17P3S
Molecular Weight947.8
XLogP-1
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count30
Heavy Atom Count61
Formal Charge0
Complexity1580
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)CCCCCCCCCC=C)O
InChI
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h4,20-22,26-28,32,43-44H,1,5-19H2,2-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
InChIKey
BXGIERCXHCSNHM-GMHMEAMDSA-N
Chemical Structure
2D Structure
2D structure of 11,12-didehydroacyl-CoA
CAS: 154826-80-9
CID: 25058185
Formula: C33H56N7O17P3S
MW: 947.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.8
XLogP3-1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count30
Exact Mass947.26662551
Monoisotopic Mass947.26662551
Topological Polar Surface Area389 Ų
Heavy Atom Count61
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-CE0058011,12-Didehydroacyl-CoA
TXB-00722-0112,13-Didehydroacyl-CoA
TXB-00728-0111,12-EET-CoA
HY-CE01644Cis-11,12-Methyleneoctadecanoyl-CoA
447796-01(E, E) -Farnesol 11,11,11,12,12,12-d6
TRC-F102432-1MG(E,E)-Farnesol 11,11,11,12,12,12-d6
L178557Dodecanoic-11,11,12,12,12-d5 Acid
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