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(Methylenecyclopropyl) acetyl-CoA

CAT: 0013-GTR19253783-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253783-01Size:50 mg
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Description
(Methylenecyclopropyl) acetyl-CoA (S- (2-Methylenecyclopropyl) acetyl-CoA) is a derivative of coenzyme A.
CAS Number
56898-43-2
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 (CC4C (=C) C4) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C27H42N7O17P3S
Molecular Weight
861.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methylenecyclopropyl acetyl-coa

metabolite of hypoglycin

CAS Number56898-43-2
PubChem CID162805
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(2-methylidenecyclopropyl)ethanethioate
Molecular FormulaC27H42N7O17P3S
Molecular Weight861.6
XLogP-5.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Heavy Atom Count55
Formal Charge0
Complexity1560
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4CC4=C)O
InChI
InChI=1S/C27H42N7O17P3S/c1-14-8-15(14)9-18(36)55-7-6-29-17(35)4-5-30-25(39)22(38)27(2,3)11-48-54(45,46)51-53(43,44)47-10-16-21(50-52(40,41)42)20(37)26(49-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,37-38H,1,4-11H2,2-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t15?,16-,20-,21-,22+,26?/m1/s1
InChIKey
LRZLYYOBCYKACZ-YVOTYHKYSA-N
Chemical Structure
2D Structure
2D structure of Methylenecyclopropyl acetyl-coa
CAS: 56898-43-2
CID: 162805
Formula: C27H42N7O17P3S
MW: 861.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.6
XLogP3-5.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Exact Mass861.15707506
Monoisotopic Mass861.15707506
Topological Polar Surface Area389 Ų
Heavy Atom Count55
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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