input word = C00042301

Metabolite InformationStructural formula
Name Brevetoxin B
Formula C50H70O14
Mw 894.47655695
CAS RN 79580-28-2
C_ID C00042301 ,
InChIKey LYTCVQQGCSNFJU-KTKRTIGZNA-N
InChICode InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39+,40+,41-,42+,44+,45-,46+,47+,48-,49+,50-/m1/s1
SMILES [C@H]12[C@](CC=C[C@@H]3[C@H](O1)C[C@@H]1[C@@H](O3)C[C@@H]3[C@](O1)([C@H](C[C@H](O3)CC(=C)C=O)O)C)(O[C@@H]1[C@](C2)(O[C@@]2([C@H](C1)O[C@@H]1[C@H](CC2)O[C@@H]2[C@H](C[C@H]1C)O[C@H]1[C@@](C2)(O[C@H]2[C@@H](C1)OC(=O)C=C2C)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Karenia brevis Ref.
zoom in