input word = C00003585

Metabolite InformationStructural formula
Name Protodioscin
3beta,22alpha,26-Trihydroxyfurost-5-ene-3-O-beta-chacotrioside-26-O-beta-D-glucopyranoside
Formula C51H84O22
Mw 1048.54542437
CAS RN 55056-80-9
C_ID C00003585 ,
InChIKey LVTJOONKWUXEFR-JIEPEXDHNA-N
InChICode InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23-,25+,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-,46+,47+,48+,49+,50+,51-/m1/s1
SMILES C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@](O2)(CC[C@@H](C)CO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)O)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus cochinchinensis Ref.
PlantaeAsparagaceaeAsparagus dumosus Baker Ref.
PlantaeAsparagaceaeAsparagus officinalis Ref.
PlantaeAsparagaceaeAsparagus racemosus Ref.
PlantaeCaryophyllalesBeta vulgaris Ref.
PlantaeCostaceaeCostus speciosus Ref.
PlantaeDioscoreaceaeDioscorea cayenensis Ref.
PlantaeDioscoreaceaeDioscorea collettii var.hypoglauca Ref.
PlantaeDioscoreaceaeDioscorea futschauensis Ref.
PlantaeDioscoreaceaeDioscorea gracillima Ref.
PlantaeDioscoreaceaeDioscorea nipponica Ref.
PlantaeDioscoreaceaeDioscorea panthaica Ref.
PlantaeDioscoreaceaeDioscorea tokoro Ref.
PlantaeDioscoreaceaeDioscorea villosa Ref.
PlantaePalmaeBorassus flabellifer Ref.
PlantaeSmilacaceaeSmilax china Ref.
PlantaeSolanaceaeSolanum indicum Ref.
PlantaeSolanaceaeSolanum melongena Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
PlantaeZygophyllaceaeTribulus terrestris Ref.
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OrganismSmilax china
ReferenceShao,Phytochem.,68,(2007),623