Coenzyme A, S-(3-hydroxyoctadecanoate)
CAS Registry Number®
CAS Name
Coenzyme A, S-(3-hydroxyoctadecanoate)Molecular Formula
C39H70N7O18P3SMolecular Mass
1050.00Cite this Page
Coenzyme A, S-(3-hydroxyoctadecanoate). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=42578-91-6 (retrieved ) (CAS RN: 42578-91-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1
InChIKey
InChIKey=WZMAIEGYXCOYSH-FWBOWLIOSA-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(CC(CCCCCCCCCCCCCCC)O)=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(O)CCCCCCCCCCCCCCC
Other Names for this Substance
- Coenzyme A, S-(3-hydroxyoctadecanoate)
- DL-β-Hydroxystearyl coenzyme A
- β-Hydroxystearoyl-CoA
- β-Hydroxystearoyl-coenzyme A
- β-Hydroxyoctadecanoyl-CoA