2-methylacetoacetyl-CoA (Q2813820)

2-Methylacetoacetyl-coa (English)

retrieved

26 September 2016

chemical formula

C₂₆H₄₂N₇O₁₈P₃S

1 reference

2-Methylacetoacetyl-coa (English)

retrieved

26 September 2016

canonical SMILES

CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

2-Methylacetoacetyl-coa (English)

retrieved

26 September 2016

isomeric SMILES

CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

1 reference

Recon 2.2: from reconstruction to model of human metabolism

2-Methylacetoacetyl-coa (English)

26 September 2016

2 references

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1

0 references

InChIKey

NHNODHRSCRALBF-NQNBQJKNSA-N

1 reference

stated in

ChEBI release 2020-09-01

CAS Registry Number

6712-01-2

2 references

imported from Wikimedia project

English Wikipedia

InChIKey

NHNODHRSCRALBF-NQNBQJKNSA-N

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=6712-01-2

1 reference