3-methylcrotonyl-CoA (Q2816001)

AC1L1AT8 (English)

19 September 2016

849.157074±0 dalton

1 reference

Dimethylacryloyl-CoA (English)

4 October 2016

chemical formula

C₂₆H₄₂N₇O₁₇P₃S

2 references

AC1L1AT8 (English)

19 September 2016

Dimethylacryloyl-CoA (English)

reason for deprecated rank

4 October 2016

canonical SMILES

CC(=CC(=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)C

incorrect identifier value

1 reference

Dimethylacryloyl-CoA (English)

4 October 2016

CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C

1 reference

3-methylcrotonyl-CoA (English)

reason for deprecated rank

4 April 2022

isomeric SMILES

CC(=CC(=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)C

incorrect identifier value

1 reference

Dimethylacryloyl-CoA (English)

4 October 2016

CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C

1 reference

Recon 2.2: from reconstruction to model of human metabolism

3-methylcrotonyl-CoA (English)

4 April 2022

2 references

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

1 reference

Dimethylacryloyl-CoA (English)

BXIPALATIYNHJN-ZMHDXICWSA-N

4 October 2016

InChIKey

2 references

Dimethylacryloyl-CoA (English)

BXIPALATIYNHJN-ZMHDXICWSA-N

4 October 2016

stated in

ChEBI release 2020-09-01

2 references

5 October 2015

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=6712-03-4

1 reference

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~- (English)

4 October 2016

1 reference