Mol:FLIE1CNI0002

From Metabolomics.JP
(Difference between revisions)
Jump to: navigation, search

Revision as of 09:00, 7 October 2008

FLIE1CNI0002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3616    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    0.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 17  1  1  0  0  0  0
 11 16  1  0  0  0  0
  8 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  27  28
M  SBL   1  1  30
M  SMT   1 OCH3
M  SBV   1 30   -6.2802    4.0311
S  SKP  8
ID	FLIE1CNI0002
KNApSAcK_ID	C00010056
NAME	Mirificoumestan hydrate;3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan
CAS_RN	114865-44-0
FORMULA	C21H20O7
EXACTMASS	384.120902994
AVERAGEMASS	384.37929999999994
SMILES	C(C)(C)(O)CCc(c(OC)4)c(c3cc4O)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox