input word = C00003774

Metabolite InformationStructural formula
Name Helenien
adaptinol
lutein dipalmitate
Formula C72H116O4
Mw 1044.88736219
CAS RN 547-17-1
C_ID C00003774 ,
InChIKey YHGJHDJZIOYZIR-JLJOLFNINA-N
InChICode InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
SMILES C1(=C(C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C)\C=C\[C@@H]1C(C[C@H](C=C1C)OC(=O)CCCCCCCCCCCCCCC)(C)C)\C)/C)/C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeHelenium autumnale Ref.
zoom in