input word = C00054061

Metabolite InformationStructural formula
Name Agaveside B
Formula C39H62O14
Mw 754.41395669
CAS RN 56857-66-0
C_ID C00054061
InChIKey YEKZYRCPUZIPAI-FKPXPTAZSA-N
InChICode InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
SMILES C[C@@]12[C@](C[C@@]3([H])[C@]2([H])[C@H](C)[C@]4(OC[C@H](C)CC4)O3)([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](CO)O7)CC[C@]6(C)[C@@]5([H])CC1=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaeAgave americana Ref.
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