Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate)

CAS Registry Number®

172787-73-4

CAS Name

Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate)

Molecular Formula

C41H74N7O18P3S

Molecular Mass

1078.05

Cite this Page

Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=172787-73-4 (retrieved 2024-11-22) (CAS RN: 172787-73-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1

InChIKey

InChIKey=WNVFJMYPVBOLKV-YLNUKALLSA-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(CCCC(CCCC(CCCC(C)C)C)C)C)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCSC(=O)C(O)C(C)CCCC(C)CCCC(C)CCCC(C)C)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

Other Names for this Substance

  • Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate)
  • 2-Hydroxyphytanoyl-CoA