Mol:FL6DAAGS0001
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 |
| − | -2.3284 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3284 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3284 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3284 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7721 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7721 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2158 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2158 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2158 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2158 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7721 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7721 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1032 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1032 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1032 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1032 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4529 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4529 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0199 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0199 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5869 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5869 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5869 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5869 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0199 2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0199 2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4529 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4529 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8833 1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8833 1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1537 2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1537 2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7721 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7721 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4831 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4831 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9621 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9621 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5457 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5457 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9671 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9671 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4882 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4882 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9045 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9045 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9244 -0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9244 -0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3171 -0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3171 -0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8833 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8833 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3607 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3607 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3655 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3655 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5686 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5686 -1.9546 0.0000 O 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 6 0 0 0 | + | 9 11 1 6 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 1 0 0 0 0 | + | 7 17 1 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 8 30 1 1 0 0 0 | + | 8 30 1 1 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 34 -3.8439 4.0348 | + | M SBV 1 34 -3.8439 4.0348 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6DAAGS0001 | + | ID FL6DAAGS0001 |
| − | KNApSAcK_ID C00009015 | + | KNApSAcK_ID C00009015 |
| − | NAME Leucopelargonidin 3-O-glucoside | + | NAME Leucopelargonidin 3-O-glucoside |
| − | CAS_RN 27960-39-0 | + | CAS_RN 27960-39-0 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES O(C(C(O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O | + | SMILES O(C(C(O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O |
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
-2.3284 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 -0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 -1.9546 0.0000 O 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 6 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 1 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
8 30 1 1 0 0 0
22 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SBV 1 34 -3.8439 4.0348
S SKP 8
ID FL6DAAGS0001
KNApSAcK_ID C00009015
NAME Leucopelargonidin 3-O-glucoside
CAS_RN 27960-39-0
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES O(C(C(O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O
M END
