input word = C00057772

Metabolite InformationStructural formula
Name Virgaureasaponin 3
Formula C71H116O36
Mw 1544.7246301
CAS RN 112509-54-3
C_ID C00057772
InChIKey OPXFQZAHGUCWAP-NRQUPCNYSA-N
InChICode InChI=1S/C71H116O36/c1-24-37(78)42(83)47(88)59(95-24)104-55-44(85)38(79)25(2)96-63(55)102-53-31(76)22-94-58(50(53)91)101-52-27(4)98-60(49(90)46(52)87)105-56-45(86)39(80)26(3)97-64(56)107-65(93)71-16-15-66(5,6)17-29(71)28-11-12-35-67(7)18-30(75)57(68(8,23-74)34(67)13-14-69(35,9)70(28,10)19-36(71)77)106-62-51(92)54(41(82)33(21-73)100-62)103-61-48(89)43(84)40(81)32(20-72)99-61/h11,24-27,29-64,72-92H,12-23H2,1-10H3/t24-,25+,26-,27+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,67+,68+,69-,70-,71-/m1/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
zoom in