input word = C00054058

Metabolite InformationStructural formula
Name Agavasaponin D
Formula C56H90O27
Mw 1194.56694767
CAS RN 58546-18-2
C_ID C00054058
InChIKey OONXKIRGWVQZDH-IOJFQEJRSA-N
InChICode InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/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]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@H]9O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[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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