(Q27225529)

octanoyl-4'-phosphopantetheine (English)

S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

19 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₉H₃₇N₂O₈PS

1 reference

octanoyl-4'-phosphopantetheine (English)

19 October 2016

canonical SMILES

CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

1 reference

octanoyl-4'-phosphopantetheine (English)

19 October 2016

isomeric SMILES

CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

1 reference

octanoyl-4'-phosphopantetheine (English)

InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

octanoyl-4'-phosphopantetheine (English)

JIQRMRIKUIPMRV-KRWDZBQOSA-N

19 October 2016

InChIKey

2 references

octanoyl-4'-phosphopantetheine (English)

19 October 2016

stated in

ChEBI release 2020-09-01

2 references

octanoyl-4'-phosphopantetheine (English)

matched by identifier from

19 October 2016

InChIKey

JIQRMRIKUIPMRV-KRWDZBQOSA-N

ChEBI ID

132312

mapping relation type

2 references

S-octanoyl-4'-phosphopantetheine (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1

1 reference

0 references

1 reference

5HV8 (English)