input word = C00048877

Metabolite InformationStructural formula
Name Topsentiasterol sulfate F
Formula C29H48O13S3
Mw 700.22570381
CAS RN 1093958-40-7
C_ID C00048877 ,
InChIKey DSBUNAUSSHBEAJ-FRPYYMSGNA-N
InChICode InChI=1S/C29H48O13S3/c1-16(2)17(3)8-9-18(4)19-10-12-29(7)21-14-22(40-43(31,32)33)24-25(30)26(42-45(37,38)39)23(41-44(34,35)36)15-27(24,5)20(21)11-13-28(19,29)6/h11,17-19,21-26,30H,1,8-10,12-15H2,2-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t17-,18-,19-,21-,22+,23+,24+,25-,26-,27-,28-,29+/m1/s1
SMILES C1=C2[C@H]([C@]3([C@](C1)([C@H](CC3)[C@H](C)CC[C@H](C(=C)C)C)C)C)C[C@@H]([C@@H]1[C@@]2(C[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaHalichondriidaeTopsentia sp. Ref.
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OrganismTopsentia sp.
ReferenceBlunt,Nat.Prod.Rep.,27,(2010),165