Mol:FL3FGCNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0463 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0463 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0463 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0463 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5458 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5458 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0454 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0454 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0454 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0454 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5458 0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5458 0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5449 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5449 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0445 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0445 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0445 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0445 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5449 0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5449 0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4557 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4557 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9860 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9860 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5164 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5164 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5164 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5164 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9860 1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9860 1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4557 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4557 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5449 -1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5449 -1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7607 -0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7607 -0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7460 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7460 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5457 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5457 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5457 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5457 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3824 -0.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3824 -0.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2485 -0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2485 -0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0463 1.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0463 1.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7607 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7607 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4035 0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4035 0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9034 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9034 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2957 0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2957 0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8860 1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8860 1.8763 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 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 2 18 1 0 0 0 0 | + | 2 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 1 26 1 0 0 0 0 | + | 1 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 6 28 1 0 0 0 0 | + | 6 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 6 SUP | + | M STY 1 6 SUP |
| − | M SLB 1 6 6 | + | M SLB 1 6 6 |
| − | M SAL 6 2 28 29 | + | M SAL 6 2 28 29 |
| − | M SBL 6 1 30 | + | M SBL 6 1 30 |
| − | M SMT 6 OCH3 | + | M SMT 6 OCH3 |
| − | M SVB 6 30 -1.2957 0.9641 | + | M SVB 6 30 -1.2957 0.9641 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 26 27 | + | M SAL 5 2 26 27 |
| − | M SBL 5 1 28 | + | M SBL 5 1 28 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 28 -2.4035 0.7371 | + | M SVB 5 28 -2.4035 0.7371 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 24 25 | + | M SAL 4 2 24 25 |
| − | M SBL 4 1 26 | + | M SBL 4 1 26 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 26 2.0463 1.3254 | + | M SVB 4 26 2.0463 1.3254 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 22 23 | + | M SAL 3 2 22 23 |
| − | M SBL 3 1 24 | + | M SBL 3 1 24 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 24 1.689 0.2008 | + | M SVB 3 24 1.689 0.2008 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 20 21 | + | M SAL 2 2 20 21 |
| − | M SBL 2 1 22 | + | M SBL 2 1 22 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 22 -2.0102 -0.8929 | + | M SVB 2 22 -2.0102 -0.8929 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 18 19 | + | M SAL 1 2 18 19 |
| − | M SBL 1 1 20 | + | M SBL 1 1 20 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 20 -2.7607 -0.3358 | + | M SVB 1 20 -2.7607 -0.3358 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FGCNS0001 | + | ID FL3FGCNS0001 |
| − | KNApSAcK_ID C00001076 | + | KNApSAcK_ID C00001076 |
| − | NAME Nobiletin | + | NAME Nobiletin |
| − | CAS_RN 478-01-3 | + | CAS_RN 478-01-3 |
| − | FORMULA C21H22O8 | + | FORMULA C21H22O8 |
| − | EXACTMASS 402.13146768 | + | EXACTMASS 402.13146768 |
| − | AVERAGEMASS 402.39458 | + | AVERAGEMASS 402.39458 |
| − | SMILES c(c1)c(OC)c(cc1C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)OC | + | SMILES c(c1)c(OC)c(cc1C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.0463 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -0.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 1.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 0.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 1.8763 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 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 11 1 0 0 0 0
7 17 2 0 0 0 0
2 18 1 0 0 0 0
18 19 1 0 0 0 0
3 20 1 0 0 0 0
20 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 28 29
M SBL 6 1 30
M SMT 6 OCH3
M SVB 6 30 -1.2957 0.9641
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 26 27
M SBL 5 1 28
M SMT 5 OCH3
M SVB 5 28 -2.4035 0.7371
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 24 25
M SBL 4 1 26
M SMT 4 OCH3
M SVB 4 26 2.0463 1.3254
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 22 23
M SBL 3 1 24
M SMT 3 OCH3
M SVB 3 24 1.689 0.2008
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 -2.0102 -0.8929
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -2.7607 -0.3358
S SKP 8
ID FL3FGCNS0001
KNApSAcK_ID C00001076
NAME Nobiletin
CAS_RN 478-01-3
FORMULA C21H22O8
EXACTMASS 402.13146768
AVERAGEMASS 402.39458
SMILES c(c1)c(OC)c(cc1C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)OC
M END
