(Q27225362)

choloyl-4'-phosphopantetheine (English)

12 October 2016

chemical formula

C₃₅H₅₉N₂O₁₁PS²⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

1 reference

choloyl-4'-phosphopantetheine (English)

12 October 2016

isomeric SMILES

C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

1 reference

choloyl-4'-phosphopantetheine (English)

InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-2/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1

12 October 2016

Identifiers

InChI

1 reference

choloyl-4'-phosphopantetheine (English)

UPYNKWYJRGJDLW-PVNVRVFMSA-L

12 October 2016

InChIKey

2 references

choloyl-4'-phosphopantetheine (English)

12 October 2016

stated in

ChEBI release 2020-09-01

2 references

choloyl-4'-phosphopantetheine (English)

matched by identifier from

12 October 2016

InChIKey

UPYNKWYJRGJDLW-PVNVRVFMSA-L

ChEBI ID

132020

mapping relation type

2 references

S-choloyl-4'-phosphopantetheine(2-) (English)