input word = C00007270

Metabolite InformationStructural formula
Name HMG-CoA
3-Hydroxy-3-methylglutaryl CoA
3 Hydroxy-3-methylglutaryl CoA
Formula C27H44N7O20P3S
Mw 911.1574671
CAS RN 1553-55-5
C_ID C00007270 ,
InChIKey CABVTRNMFUVUDM-DYQHIOKLNA-N
InChICode InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19+,20+,21+,25+,27-/m0/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)C[C@](O)(C)CC(=O)O)O)(C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro
Organism
Kingdom Family Species Reference
BacteriaEnterobacteriaceaeEscherichia coli Ref.
PlantaeAraliaceaePanax ginseng Ref.
PlantaeAsparagaceaeAsparagus officinalis Ref.
PlantaeAsteraceaeChamaemelum nobile Ref.
PlantaeAsteraceaeMatricaria recutita Ref.
PlantaeCelastraceaeTripterygium wilfordii Ref.
PlantaeCruciferaeArabidopsis thaliana Ref.
PlantaeCucurbitaceaeMomordica charantia Ref.
PlantaeGentianaceaeGentiana straminea Ref.
PlantaeLabiataeRosmarinus officinalis Ref.
PlantaeLabiataeSalvia miltiorrhiza Ref.
PlantaeLabiataeSalvia splendens Ref.
PlantaePolygonaceaePolygonum minus Ref.
PlantaeRutaceaeClausena lansium Ref.
PlantaeSantalaceaeSantalum album Ref.
--Sertia mussotii Ref.
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OrganismTripterygium wilfordii
ReferenceTu, L. et al., Nat. Commu., 11, (2020), 971.