input word =
C00001697
Metabolite Information
Structural formula
Name
Calebassine
Formula
C40H48N4O2
Mw
616.37772681
CAS RN
7257-29-6
C_ID
C00001697 ,
InChIKey
HVWCEUHZKLPKRE-QRWGFFMGNA-N
InChICode
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
SMILES
c1cccc2c1[C@@]13[C@]4(N2[C@@H]2[C@@H]5[C@@]6(N(c7ccccc7[C@@]76[C@@H]6C[C@H]5/C(=C\C)/C[N@@+]6(CC7)C)[C@@H]2[C@H]4[C@H]2C[C@@H]1[N@@+](CC3)(C/C/2=C/C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
L-Trp
Secologanin
IPP
Organism
Kingdom
Family
Species
Reference
Plantae
Longaniaceae
Strychnos divaricans
Ref.
Plantae
Longaniaceae
Strychnos mittschelichii
Ref.
Plantae
Longaniaceae
Strychnos solimoensana
Ref.
Plantae
Longaniaceae
Strychnos toxifera Schomb.
Ref.
Plantae
Longaniaceae
Strychnos trivervis
Ref.
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