input word = C00014588

Metabolite InformationStructural formula
Name Anhydrosafflor yellow B
Formula C48H52O26
Mw 1044.27468184
CAS RN 184840-84-4
C_ID C00014588 ,
InChIKey LBOXAMKXVULZTI-NZKTZXCDNA-N
InChICode InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+/t22-,23-,24+,27+,30-,31+,32+,35-,36+,37-,38+,39+,40+,45-,46-,47-,48-/m1/s1
SMILES c1c(ccc(c1)/C=C/C(=O)C1=C([C@](C(=C(C1=O)[C@@H]1[C@H](OC2=C1C(=O)C(=C([C@]2(O)[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O)C(=O)/C=C/c1ccc(cc1)O)[C@@H]([C@@H]([C@@H](CO)O)O)O)O)(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
PlantaeAsteraceaeCarthamus tinctorius Ref.
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