Tiglyl-CoA

CAS Registry Number®

6247-62-7
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CAS Name

Tiglyl-CoA

Molecular Formula

C26H42N7O17P3S

Molecular Mass

849.63

Cite this Page

Tiglyl-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=6247-62-7 (retrieved 2024-04-26) (CAS RN: 6247-62-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1

InChIKey

InChIKey=PMWATMXOQQZNBX-DKBZLLMOSA-N

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/C)/C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C(=CC)C

Other Names for this Substance

  • Coenzyme A, S-[(2E)-2-methyl-2-butenoate]
  • Coenzyme A, S-(2-methylcrotonate), (E)-
  • Coenzyme A, S-(2-methyl-2-butenoate), (E)-
  • Tiglyl-CoA
  • Tigloyl-CoA

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