input word = C00002937

Metabolite InformationStructural formula
Name Rugosin D
Formula C82H58O52
Mw 1874.18941221
CAS RN 84754-11-0
C_ID C00002937 ,
InChIKey LELFYNPFJFAEND-IXRALZRNNA-N
InChICode InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69+,70-,81+,82+/m1/s1
SMILES [C@H]12[C@@H]([C@H]([C@@H](O[C@@H]1COC(=O)c1cc(c(c(c1c1c(c(c(cc1C(=O)O2)O)O)O)O)O)O)OC(=O)c1c(c(c(c(c1)O)O)O)Oc1cc2C(=O)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3c(c2c(c1O)O)c(c(c(c3)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCoriariaceaeCoriaria japonica Ref.
PlantaeLythraceaeTrapa bispinosa Ref.
PlantaeRosaceaeFilipendula ulmaria Ref.
PlantaeRosaceaeRosa cymosa Ref.
PlantaeRosaceaeRosa rugosa Ref.
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OrganismCoriaria japonica
ReferenceSun, et al., Brief Handbook of Natural Active Compounds, Medicinal Science and Technology Press of China, Beijing, (1998).

Chinese Materia Medica Editing Committee of the National Chinese Medicine and Pharmacology Bureau, Chinese Materia Medica (ZHONG HUA BEN CAO), Vol.1-Vol.30, Shanghai Science and technology Press, Shanghai, (1999).

Buckingham(Executive Editor), Dictionary of Natural Products, Chapman & Hall, 1994, Vol1-7

1995, Vol8

1996, Vol9

1997, Vol10

1998, Vol11