input word = C00007269

Metabolite InformationStructural formula
Name Acetoacetyl-CoA
Acetoacetyl CoA
Formula C25H40N7O18P3S
Mw 851.13633773
CAS RN 1420-36-6
C_ID C00007269 ,
InChIKey OJFDKHTZOUZBOS-UHFFFAOYNA-N
InChICode InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19+,20-,24+/m1/s1
SMILES n1cnc2c(c1N)ncn2[C@H]1O[C@@H]([C@@H]([C@@H]1O)OP(=O)(O)O)CO[P@@](=O)(O[P@@](=O)(OCC([C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C)O)(C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro
Organism
Kingdom Family Species Reference
BacteriaEnterobacteriaceaeEscherichia coli Ref.
PlantaeAsparagaceaeAsparagus officinalis Ref.
PlantaeAsteraceaeChamaemelum nobile Ref.
PlantaeAsteraceaeMatricaria recutita Ref.
PlantaeCelastraceaeTripterygium wilfordii Ref.
PlantaeCruciferaeArabidopsis thaliana Ref.
PlantaeCucurbitaceaeMomordica charantia Ref.
PlantaeRutaceaeClausena lansium Ref.
PlantaeSantalaceaeSantalum album Ref.
--Sertia mussotii Ref.
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OrganismAsparagus officinalis
ReferenceYi, T. G. et al. PLoS ONE, 14, (2019), e0219973.