input word = C00039322

Metabolite InformationStructural formula
Name Gypsoside
Formula C80H126O44
Mw 1790.7621974
CAS RN 15588-68-8
C_ID C00039322 ,
InChIKey LAHSXXNOJMWHBH-UHFFFAOYNA-N
InChICode InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,30+,31+,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-,62-,63-,65+,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80-/m1/s1
SMILES CC1OC(OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C(OC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeGypsophila pacifica Ref.
PlantaeCaryophyllaceaeGypsophila paniculata Ref.
--Glypsophila pacifica Ref.
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