input word = C00057158

Metabolite InformationStructural formula
Name Phytosulfokine alpha
Formula C33H46N6O16S2
Mw 846.24117093
CAS RN 179667-62-0
C_ID C00057158
InChIKey BSUVNQLYZGXYQY-SIDFPDLGSA-N
InChICode InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)/t17-,18+,23-,24-,25-,27-,28-/m0/s1
SMILES O=C(N[C@@H]([C@H](CC)C)C(N[C@@H](CC1=CC=C(OS(O)(=O)=O)C=C1)C(N[C@@H]([C@@H](C)O)C(N[C@H](C(O)=O)CCC(N)=O)=O)=O)=O)[C@@H](N)CC2=CC=C(OS(O)(=O)=O)C=C2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
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