input word = C00043545

Metabolite InformationStructural formula
Name Glanduloside D
Formula C77H120O40
Mw 1684.73558872
CAS RN 745031-69-0
C_ID C00043545 ,
InChIKey WOFIYEQQLCGVHO-DBPJHNMDNA-N
InChICode InChI=1S/C77H120O40/c1-27-40(84)57(107-30(4)80)53(97)68(104-27)111-55-29(3)106-69(60(50(55)94)115-66-49(93)45(89)54(28(2)105-66)110-65-52(96)56(35(83)25-103-65)112-63-46(90)41(85)33(81)23-101-63)117-71(100)77-19-17-72(5,6)21-32(77)31-11-12-38-73(7)15-14-39(74(8,26-79)37(73)13-16-76(38,10)75(31,9)18-20-77)109-70-61(116-67-48(92)44(88)43(87)36(22-78)108-67)58(51(95)59(114-70)62(98)99)113-64-47(91)42(86)34(82)24-102-64/h11,26-29,32-61,63-70,78,81-97H,12-25H2,1-10H3,(H,98,99)/t27-,28+,29-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+,75-,76-,77+/m1/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H]([C@]1(C=O)C)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)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)C)C)C)C(=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)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)OC(=O)C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeAcanthophyllum glandulosum Ref.
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