Mol:FLIFWXNP0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 33 0 0 0 0 0 0 0 0999 V2000 | + | 29 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 8 11 1 0 0 0 0 | + | 8 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 14 1 0 0 0 0 | + | 13 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 9 1 0 0 0 0 | + | 19 9 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 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 1 1 0 0 0 0 | + | 23 1 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 14 26 1 0 0 0 0 | + | 14 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 13 28 1 0 0 0 0 | + | 13 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 32 1.0839 -1.5972 | + | M SVB 2 32 1.0839 -1.5972 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 2.3331 -1.2885 | + | M SVB 1 30 2.3331 -1.2885 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFWXNP0002 | + | ID FLIFWXNP0002 |
| − | KNApSAcK_ID C00009601 | + | KNApSAcK_ID C00009601 |
| − | NAME Dehydrodeguelin,7a,13a-Didehydrodeguelin | + | NAME Dehydrodeguelin,7a,13a-Didehydrodeguelin |
| − | CAS_RN 3466-23-7 | + | CAS_RN 3466-23-7 |
| − | FORMULA C23H20O6 | + | FORMULA C23H20O6 |
| − | EXACTMASS 392.125988372 | + | EXACTMASS 392.125988372 |
| − | AVERAGEMASS 392.4013 | + | AVERAGEMASS 392.4013 |
| − | SMILES c(c51)c(c(OC)cc(OCC(=C45)Oc(c(C(=O)4)3)c(C=2)c(cc3)OC(C2)(C)C)1)OC | + | SMILES c(c51)c(c(OC)cc(OCC(=C45)Oc(c(C(=O)4)3)c(C=2)c(cc3)OC(C2)(C)C)1)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 33 0 0 0 0 0 0 0 0999 V2000
-1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 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
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
1 2 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 1 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
13 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 32
M SMT 2 OCH3
M SVB 2 32 1.0839 -1.5972
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 2.3331 -1.2885
S SKP 8
ID FLIFWXNP0002
KNApSAcK_ID C00009601
NAME Dehydrodeguelin,7a,13a-Didehydrodeguelin
CAS_RN 3466-23-7
FORMULA C23H20O6
EXACTMASS 392.125988372
AVERAGEMASS 392.4013
SMILES c(c51)c(c(OC)cc(OCC(=C45)Oc(c(C(=O)4)3)c(C=2)c(cc3)OC(C2)(C)C)1)OC
M END
