Mol:FL5F1CGS0005
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 38 0 0 0 0 0 0 0 0999 V2000 | + | 34 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.1256 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1256 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5522 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5522 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5522 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5522 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1256 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1256 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8034 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8034 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8034 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8034 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2300 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2300 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9078 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9078 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9078 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9078 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2300 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2300 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5618 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5618 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2425 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2425 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9232 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9232 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9232 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9232 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2425 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2425 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5618 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5618 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2300 -2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2300 -2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5254 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5254 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2901 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2901 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3455 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3455 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5073 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5073 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1876 2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1876 2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4059 2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4059 2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0407 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0407 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6282 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6282 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8301 -0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8301 -0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0369 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0369 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4493 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4493 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2475 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2475 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3702 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3702 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7761 0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7761 0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5073 -0.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5073 -0.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1064 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1064 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1717 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1717 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 2 7 1 0 0 0 0 | + | 2 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 3 1 0 0 0 0 | + | 10 3 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 5 20 1 0 0 0 0 | + | 5 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 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 15 1 0 0 0 0 | + | 23 15 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 20 27 1 0 0 0 0 | + | 20 27 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5F1CGS0005 | + | ID FL5F1CGS0005 |
| − | KNApSAcK_ID C00011170 | + | KNApSAcK_ID C00011170 |
| − | NAME Pongamoside D | + | NAME Pongamoside D |
| − | CAS_RN 713524-66-4 | + | CAS_RN 713524-66-4 |
| − | FORMULA C23H22O11 | + | FORMULA C23H22O11 |
| − | EXACTMASS 474.116211546 | + | EXACTMASS 474.116211546 |
| − | AVERAGEMASS 474.41418000000004 | + | AVERAGEMASS 474.41418000000004 |
| − | SMILES c(c31)(OC(c(c5)cc(O4)c(c5)OC4)=C(C3=O)OC)cc(OC(C(O)2)OC(CO)C(O)C2O)cc1 | + | SMILES c(c31)(OC(c(c5)cc(O4)c(c5)OC4)=C(C3=O)OC)cc(OC(C(O)2)OC(CO)C(O)C2O)cc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 38 0 0 0 0 0 0 0 0999 V2000
-0.1256 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 -2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -0.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 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 3 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
8 18 1 0 0 0 0
18 19 1 0 0 0 0
5 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 15 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
20 27 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
S SKP 8
ID FL5F1CGS0005
KNApSAcK_ID C00011170
NAME Pongamoside D
CAS_RN 713524-66-4
FORMULA C23H22O11
EXACTMASS 474.116211546
AVERAGEMASS 474.41418000000004
SMILES c(c31)(OC(c(c5)cc(O4)c(c5)OC4)=C(C3=O)OC)cc(OC(C(O)2)OC(CO)C(O)C2O)cc1
M END
