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KNApSAcK Metabolite Information - C00033680


input word = C00033680

Metabolite InformationStructural formula
Name Borophycin
Formula C44H68BO14
Mw 820.46090688
CAS RN 156466-52-3
C_ID C00033680 ,
InChIKey BGRNGNLBUCICNR-NFLUSIDLNA-N
InChICode InChI=1S/C44H72BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3,45H4/q-1/b15-11-,16-12-/t27-,28+,29-,30-,31-,32+,35+,36+,37+,38+,43-,44+/m0/s1
SMILES [C@@H]12[C@@]34[O-][BH4+3]5([O-]1)[O-][C@@H]([C@]1([O-]5)[C@@H](CC[C@@H](O1)C(C(=O)C[C@H](CC/C=C/C[C@@H](OC2=O)CC)O)(C)C)C)C(=O)O[C@@H](C/C=CCC[C@@H](CC(=O)C([C@@H](CC[C@@H]3C)O4)(C)C)O)CC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
BacteriaNostocaceaeNostoc linckia Ref.
BacteriaNostocaceaeNostoc spongiaeforme var.tenue Ref.
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