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-rw-r--r--ChEBI_28572.sdf172
1 files changed, 172 insertions, 0 deletions
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+
+Marvin 01180815492D
+
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+M END
+> <ID>
+CHEBI:28572
+
+> <NAME>
+rescinnamine
+
+> <STAR>
+3
+
+> <SECONDARY_ID>
+CHEBI:8807; CHEBI:26530
+
+> <SYNONYM>
+Trimethoxy cinnamoyl reserpate de methyl; Rescinnamine; 3,4,5-Trimethoxycinnamoyl methyl reserpate
+
+> <IUPAC_NAME>
+methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate
+
+> <BRAND_NAME>
+Tsuruselpi S
+
+> <FORMULA>
+C35H42N2O9
+
+> <MASS>
+634.71606
+
+> <MONOISOTOPIC_MASS>
+634.28903
+
+> <CHARGE>
+0
+
+> <SMILES>
+[H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2
+
+> <INCHI>
+InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
+
+> <INCHIKEY>
+SZLZWPPUNLXJEA-QEGASFHISA-N
+
+> <BEILSTEIN_REGISTRY_NUMBER>
+75328
+
+> <CAS_REGISTRY_NUMBER>
+24815-24-5
+
+> <DRUGBANK_ACCESSION>
+DB01180
+
+> <KEGG_COMPOUND_ACCESSION>
+C06540
+
+> <KEGG_DRUG_ACCESSION>
+D00198
+
+> <KNAPSACK_ACCESSION>
+C00001762
+
+> <WIKIPEDIA_ACCESSION>
+Rescinnamine
+
+$$$$