input word = C00038641

Metabolite InformationStructural formula
Name Breynin B
Formula C40H56O24S
Mw 952.28822345
CAS RN 58857-03-7
C_ID C00038641 ,
InChIKey MSXJNVQBSSTHHY-UHFFFAOYNA-N
InChICode InChI=1S/C40H56O24S/c1-13-11-56-39(8-18(13)58-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-65(55)32(17)33(40)64-39)61-37-31(27(49)24(46)19(9-41)60-37)63-36-29(51)30(25(47)20(10-42)59-36)62-35-28(50)26(48)23(45)14(2)57-35/h3-6,13-14,17-33,35-37,41-51,54H,7-12H2,1-2H3/t13-,14+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,35-,36-,37-,39-,40-,65+/m1/s1
SMILES [C@@H]12[C@H](C[C@H]([C@]3([C@H]1O[C@@]1(C3=O)C[C@H]([C@@H](CO1)C)OC(=O)c1ccc(cc1)O)O)O)[C@H](C[S@@]2=O)O[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhyllanthaceaeBreynia fruticosa Ref.
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