Mol:FL3FCACS0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.7531 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7531 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3279 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3279 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3279 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3279 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7531 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7531 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1783 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1783 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1783 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1783 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7988 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7988 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2434 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2434 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3509 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3509 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3509 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3509 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2434 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2434 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8378 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8378 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8378 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8378 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4321 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4321 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0264 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0264 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0264 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0264 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4321 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4321 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2434 -2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2434 -2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5010 -2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5010 -2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4809 0.3036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.4809 0.3036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.8978 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8978 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0685 1.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.0685 1.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.8978 1.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8978 1.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4809 1.6023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4809 1.6023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.3103 0.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.3103 0.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.6955 2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6955 2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6504 1.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6504 1.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8710 0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8710 0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4248 1.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4248 1.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7988 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7988 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4248 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4248 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6386 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6386 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0758 1.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0758 1.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5738 -1.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5738 -1.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5134 -1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5134 -1.5473 0.0000 C 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 8 1 0 0 0 0 | + | 13 8 1 0 0 0 0 |
| − | 10 6 1 0 0 0 0 | + | 10 6 1 0 0 0 0 |
| − | 12 14 1 0 0 0 0 | + | 12 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
| − | 8 18 2 0 0 0 0 | + | 8 18 2 0 0 0 0 |
| − | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 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 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 20 25 1 1 0 0 0 | + | 20 25 1 1 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 22 32 1 0 0 0 0 | + | 22 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 15 34 1 0 0 0 0 | + | 15 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -0.6386 1.5397 | + | M SVB 2 35 -0.6386 1.5397 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 37 -2.3837 -0.1272 | + | M SVB 1 37 -2.3837 -0.1272 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FCACS0006 | + | ID FL3FCACS0006 |
| − | KNApSAcK_ID C00006160 | + | KNApSAcK_ID C00006160 |
| − | NAME Isoswertisin 2''-acetate | + | NAME Isoswertisin 2''-acetate |
| − | CAS_RN 51693-99-3 | + | CAS_RN 51693-99-3 |
| − | FORMULA C24H24O11 | + | FORMULA C24H24O11 |
| − | EXACTMASS 488.13186161 | + | EXACTMASS 488.13186161 |
| − | AVERAGEMASS 488.44076 | + | AVERAGEMASS 488.44076 |
| − | SMILES c(c3OC)c(c(c(c3[C@H](O4)[C@@H](OC(C)=O)[C@@H](O)[C@H](C(CO)4)O)2)C(C=C(O2)c(c1)ccc(c1)O)=O)O | + | SMILES c(c3OC)c(c(c(c3[C@H](O4)[C@@H](OC(C)=O)[C@@H](O)[C@H](C(CO)4)O)2)C(C=C(O2)c(c1)ccc(c1)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
1.7531 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 -2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 0.3036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8978 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 1.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.8978 1.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4809 1.6023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3103 0.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6955 2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 1.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 1.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 1.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -1.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 -1.5473 0.0000 C 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
3 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
10 6 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 13 1 0 0 0 0
8 18 2 0 0 0 0
17 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
20 25 1 1 0 0 0
14 20 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -0.6386 1.5397
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 OCH3
M SVB 1 37 -2.3837 -0.1272
S SKP 8
ID FL3FCACS0006
KNApSAcK_ID C00006160
NAME Isoswertisin 2''-acetate
CAS_RN 51693-99-3
FORMULA C24H24O11
EXACTMASS 488.13186161
AVERAGEMASS 488.44076
SMILES c(c3OC)c(c(c(c3[C@H](O4)[C@@H](OC(C)=O)[C@@H](O)[C@H](C(CO)4)O)2)C(C=C(O2)c(c1)ccc(c1)O)=O)O
M END
