input word = C00047552

Metabolite InformationStructural formula
Name Ptilosaponoside B
(-)-Ptilosaponoside B
Formula C27H44O11S
Mw 576.26043298
CAS RN 1132835-14-3
C_ID C00047552 ,
InChIKey KTFHNNJQQWKFQS-AHGYBEFNNA-N
InChICode InChI=1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1
SMILES C1[C@H]2[C@@H](CC[C@@H]3[C@@]2(CC[C@@H]([C@@H]3O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O)CO)[C@H]2[C@@](C1)([C@H](CC2)C=C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaAxinellidaePtilocaulis spiculifer Ref.
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OrganismPtilocaulis spiculifer
ReferenceGabant,J.Nat.Prod.,72,(2009),760