crotonoyl-CoA (Q303169)

crotonoyl-CoA (English)

4 October 2016

chemical formula

C₂₅H₄₀N₇O₁₇P₃S

1 reference

crotonoyl-CoA (English)

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

1 reference

crotonoyl-CoA (English)

4 October 2016

isomeric SMILES

C/C=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

crotonoyl-CoA (English)

4 October 2016

2 references

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1

1 reference

crotonoyl-CoA (English)

KFWWCMJSYSSPSK-PAXLJYGASA-N

4 October 2016

InChIKey

2 references

crotonoyl-CoA (English)

4 October 2016

reason for deprecated rank

ChEBI release 2020-09-01

CAS Registry Number

992-67-6

applies to other chemical entity

1 reference

imported from Wikimedia project

1 reference

1 reference

crotonyl-CoA (English)

4 October 2016

1 reference

crotonoyl-CoA (English)

4 October 2016

ChEBI ID

15473

mapping relation type

2 references

crotonoyl-CoA (English)

4 October 2016

DSSTOX compound identifier

ChEBI release 2019-10-02

1 reference

0 references

DTXCID001333501

0 references

EC number

213-595-9

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.012.360

27 December 2018