Mol:FL2FA8GS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7790 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7790 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7790 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7790 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6664 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6664 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6664 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6664 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4462 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4462 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4462 -1.1178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4462 -1.1178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0023 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0023 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1362 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1362 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1362 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1362 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0023 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0023 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 -2.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 -2.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4355 0.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4355 0.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0212 1.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0212 1.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5892 0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.5892 0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.4089 1.3989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4089 1.3989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5892 2.0332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.5892 2.0332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.0212 2.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.0212 2.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.2014 1.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2014 1.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.0235 2.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0235 2.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9436 2.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9436 2.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8266 1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8266 1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4748 1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4748 1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2167 1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2167 1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1362 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1362 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6362 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6362 0.3669 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 1 31 1 0 0 0 0 | + | 1 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 -0.3192 2.2142 | + | M SVB 2 32 -0.3192 2.2142 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 -2.1362 -0.4991 | + | M SVB 1 34 -2.1362 -0.4991 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FA8GS0001 | + | ID FL2FA8GS0001 |
| − | KNApSAcK_ID C00008236 | + | KNApSAcK_ID C00008236 |
| − | NAME Haplanthin | + | NAME Haplanthin |
| − | CAS_RN 62346-16-1 | + | CAS_RN 62346-16-1 |
| − | FORMULA C22H24O10 | + | FORMULA C22H24O10 |
| − | EXACTMASS 448.136946988 | + | EXACTMASS 448.136946988 |
| − | AVERAGEMASS 448.41996000000006 | + | AVERAGEMASS 448.41996000000006 |
| − | SMILES OC(C1O)[C@@H](Oc(c2)c(C(C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)O[C@@H](CO)[C@H]1O | + | SMILES OC(C1O)[C@@H](Oc(c2)c(C(C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)O[C@@H](CO)[C@H]1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.7790 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -1.1178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1101 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -2.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 0.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 1.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4089 1.3989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5892 2.0332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0212 2.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2014 1.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0235 2.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 2.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 1.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 0.3669 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 1 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
3 18 1 0 0 0 0
16 19 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
22 28 1 0 0 0 0
19 21 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -0.3192 2.2142
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -2.1362 -0.4991
S SKP 8
ID FL2FA8GS0001
KNApSAcK_ID C00008236
NAME Haplanthin
CAS_RN 62346-16-1
FORMULA C22H24O10
EXACTMASS 448.136946988
AVERAGEMASS 448.41996000000006
SMILES OC(C1O)[C@@H](Oc(c2)c(C(C4)Oc(c3)c(C4=O)c(cc3OC)O)ccc2)O[C@@H](CO)[C@H]1O
M END
