input word = C00037837

Metabolite InformationStructural formula
Name Spergulin A
(+)-Spergulin A
Formula C35H58O11S
Mw 686.36998343
CAS RN 403740-06-7
C_ID C00037837 ,
InChIKey JSYXOTDTFUFIKN-CWYNTDBTNA-N
InChICode InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29+,31+,32+,33+,34-,35-/m1/s1
SMILES [C@H]12[C@@]([C@@H]3[C@@](C[C@@H]1O)([C@]1([C@H](C[C@H]3O)[C@@]3([C@@H](CC1)C([C@H](CC3)O[C@H]1[C@H]([C@@H]([C@H](CO1)O)OS(=O)(=O)O)O)(C)C)C)C)C)(CC[C@]2(C(=O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMolluginaceaeMollugo spergula Ref.
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OrganismMollugo spergula
ReferenceSahu,Phytochem.,58,(2001),1177