input word = C00003624

Metabolite InformationStructural formula
Name Hellebrin
Formula C36H52O15
Mw 724.33062099
CAS RN 13289-18-4
C_ID C00003624 ,
InChIKey DCSLTSSPIJWEJN-FHBCUGSYNA-N
InChICode InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19+,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35+,36+/m1/s1
SMILES C1[C@@H](C[C@@]2([C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)c1ccc(=O)oc1)C)O)C=O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeHelleborus niger Ref.
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