Coenzyme A, S-benzoate, trilithium salt

CAS Registry Number®

102185-37-5
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CAS Name

Coenzyme A, S-benzoate, trilithium salt

Molecular Formula

C28H40N7O17P3S.3Li

Cite this Page

Coenzyme A, S-benzoate, trilithium salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=102185-37-5 (retrieved 2021-10-22) (CAS RN: 102185-37-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C28H40N7O17P3S.3Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;;/t17-,20-,21-,22+,26-;;;/m1.../s1

InChIKey

InChIKey=DFRVVZDNZCIQQG-GHKZVKPSSA-N

SMILES

O[C@H]1[C@](N2C=3C(N=C2)=C(N)N=CN3)(O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O)[H].[Li]

Canonical SMILES

[Li].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=4C=CC=CC4

Other Names for this Substance

  • Coenzyme A, S-benzoate, trilithium salt