Mol:Albiflorin
From Metabolomics.JP
(Difference between revisions)
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CAS_RN 39011-90-0 | CAS_RN 39011-90-0 | ||
FORMULA C23H28O11 | FORMULA C23H28O11 | ||
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EXACTMASS 480.163161738 | EXACTMASS 480.163161738 | ||
AVERAGEMASS 480.46182000000005 | AVERAGEMASS 480.46182000000005 | ||
SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 | SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 | ||
M END | M END |
Revision as of 15:47, 1 March 2011
Copyright: ARM project http://www.metabolome.jp/ 34 38 0 0 1 0 0 0 0 0 1 V2000 26.8224 -16.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8224 -17.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6705 -15.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6705 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5187 -16.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5187 -17.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7279 -14.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6712 -14.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9823 -16.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6705 -16.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1663 -15.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9742 -18.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4963 -15.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5168 -18.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3233 -14.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3233 -13.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1714 -13.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1714 -15.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0197 -13.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0197 -14.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4751 -13.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1714 -11.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8678 -13.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8678 -15.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7160 -14.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2132 -18.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0613 -18.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3650 -18.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2132 -20.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0613 -16.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9094 -16.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9094 -18.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7576 -16.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7576 -18.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 11 8 1 1 0 0 0 11 10 1 1 0 0 0 4 10 1 1 0 0 0 2 12 1 1 0 0 0 11 13 2 0 0 0 0 14 10 1 1 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 20 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 27 26 1 0 0 0 0 26 28 1 0 0 0 0 28 14 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 31 30 2 0 0 0 0 32 27 2 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 34 33 2 0 0 0 0 S SKP 8 ID Albiflorin KNApSAcK_ID C00033623 NAME Albiflorin CAS_RN 39011-90-0 FORMULA C23H28O11 EXACTMASS 480.163161738 AVERAGEMASS 480.46182000000005 SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 M END