Coenzyme A, S-[(3E,5Z)-3,5-octadienoate]
CAS Registry Number®
CAS Name
Coenzyme A, S-[(3E,5Z)-3,5-octadienoate]Molecular Formula
C29H46N7O17P3SMolecular Mass
889.70Cite this Page
Coenzyme A, S-[(3E,5Z)-3,5-octadienoate]. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=214769-63-8 (retrieved ) (CAS RN: 214769-63-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1
InChIKey
InChIKey=XMHCCMXYCWOYHF-GRQFGQEHSA-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=C\CC)=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)CC=CC=CCC
Other Names for this Substance
- Coenzyme A, S-[(3E,5Z)-3,5-octadienoate]
- 3-trans,5-cis-Octadienoyl-CoA