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| author | Tinka <38259497+tinkavidovic@users.noreply.github.com> | 2020-03-02 10:36:04 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-03-02 10:36:04 +0100 |
| commit | 136b2d2ab594339fceb3736a7fc98e3974324a8f (patch) | |
| tree | be4ec0934601ffe28299a16be298f0bae5c363b2 /ChEBI_28572.sdf | |
| parent | a52de5efa70025cc46bab0edd121aeac09374944 (diff) | |
Delete ChEBI_28572.sdf
Diffstat (limited to 'ChEBI_28572.sdf')
| -rw-r--r-- | ChEBI_28572.sdf | 172 |
1 files changed, 0 insertions, 172 deletions
diff --git a/ChEBI_28572.sdf b/ChEBI_28572.sdf deleted file mode 100644 index aeb69bd..0000000 --- a/ChEBI_28572.sdf +++ /dev/null @@ -1,172 +0,0 @@ - -Marvin 01180815492D - - 49 54 0 0 0 0 999 V2000 - -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4289 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8860 -2.0445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7065 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0420 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1914 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8625 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3475 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0119 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5322 -3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3291 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.8579 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4303 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4303 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 1 1 0 0 0 0 - 12 10 1 0 0 0 0 - 12 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 14 1 0 0 0 0 - 13 10 1 0 0 0 0 - 10 3 1 0 0 0 0 - 3 8 1 0 0 0 0 - 6 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 8 24 1 0 0 0 0 - 24 30 1 0 0 0 0 - 30 29 1 0 0 0 0 - 29 5 1 0 0 0 0 - 6 7 1 6 0 0 0 - 8 9 1 6 0 0 0 - 10 11 1 1 0 0 0 - 15 13 1 0 0 0 0 - 14 13 2 0 0 0 0 - 17 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 19 1 0 0 0 0 - 21 18 2 0 0 0 0 - 21 20 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 24 26 1 1 0 0 0 - 26 25 2 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 29 33 1 1 0 0 0 - 30 31 1 6 0 0 0 - 31 32 1 0 0 0 0 - 33 35 1 0 0 0 0 - 35 34 2 0 0 0 0 - 35 36 1 0 0 0 0 - 36 37 2 0 0 0 0 - 37 38 1 0 0 0 0 - 39 38 2 0 0 0 0 - 38 40 1 0 0 0 0 - 42 39 1 0 0 0 0 - 42 41 2 0 0 0 0 - 40 43 2 0 0 0 0 - 43 41 1 0 0 0 0 - 41 44 1 0 0 0 0 - 42 46 1 0 0 0 0 - 43 48 1 0 0 0 0 - 44 45 1 0 0 0 0 - 46 47 1 0 0 0 0 - 48 49 1 0 0 0 0 -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 - -$$$$ |