Mol:FL1CCANP0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.0844 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0844 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0844 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0844 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6407 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6407 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1970 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1970 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1970 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1970 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6407 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6407 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1725 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1725 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3838 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3838 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7286 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7286 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2896 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7286 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7286 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2896 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8422 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8422 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3949 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3949 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3949 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3949 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8422 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8422 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8422 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8422 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7533 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7533 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7520 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7520 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7520 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7520 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2896 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8271 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8271 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0911 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0911 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4062 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4062 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7533 0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7533 0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2558 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2558 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 18 5 1 0 0 0 0 | + | 18 5 1 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 13 1 0 0 0 0 | + | 22 13 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
| − | 14 25 1 0 0 0 0 | + | 14 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.7533 0.6578 | + | M SVB 1 27 -2.7533 0.6578 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CCANP0001 | + | ID FL1CCANP0001 |
| − | KNApSAcK_ID C00007098 | + | KNApSAcK_ID C00007098 |
| − | NAME Citrunobin | + | NAME Citrunobin |
| − | CAS_RN 126026-23-1 | + | CAS_RN 126026-23-1 |
| − | FORMULA C21H20O5 | + | FORMULA C21H20O5 |
| − | EXACTMASS 352.13107375 | + | EXACTMASS 352.13107375 |
| − | AVERAGEMASS 352.3805 | + | AVERAGEMASS 352.3805 |
| − | SMILES COc(c2)c(C=1)c(c(C(=O)C=Cc(c3)ccc(O)c3)c(O)2)OC(C1)(C)C | + | SMILES COc(c2)c(C=1)c(c(C(=O)C=Cc(c3)ccc(O)c3)c(O)2)OC(C1)(C)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
1.0844 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 1.5224 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
16 17 1 0 0 0 0
18 5 1 0 0 0 0
12 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 13 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.7533 0.6578
S SKP 8
ID FL1CCANP0001
KNApSAcK_ID C00007098
NAME Citrunobin
CAS_RN 126026-23-1
FORMULA C21H20O5
EXACTMASS 352.13107375
AVERAGEMASS 352.3805
SMILES COc(c2)c(C=1)c(c(C(=O)C=Cc(c3)ccc(O)c3)c(O)2)OC(C1)(C)C
M END
