input word = C00045280

Metabolite InformationStructural formula
Name Dalmaisiose H
(-)-Dalmaisiose H
Formula C60H66O29
Mw 1250.36897615
CAS RN 418811-22-0
C_ID C00045280 ,
InChIKey AWUMFYZMCBGOQI-MLQNDVMPNA-N
InChICode InChI=1S/C60H66O29/c1-30(63)78-28-41-52(84-44(69)24-15-33-11-20-37(66)21-12-33)53(85-58-51(76)49(74)46(71)40(82-58)27-79-42(67)22-13-31-7-16-35(64)17-8-31)54(86-57-50(75)48(73)45(70)38(25-61)81-57)59(83-41)89-60(29-80-43(68)23-14-32-9-18-36(65)19-10-32)55(47(72)39(26-62)88-60)87-56(77)34-5-3-2-4-6-34/h2-24,38-41,45-55,57-59,61-62,64-66,70-76H,25-29H2,1H3/b22-13+,23-14+,24-15+/t38-,39-,40-,41-,45-,46-,47-,48+,49+,50-,51-,52-,53+,54-,55+,57+,58+,59-,60+/m1/s1
SMILES CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala dalmaisiana Ref.
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