Mol:FL7AACGA0016
From Metabolomics.JP
(Difference between revisions)
(Created page with "FL7AACGA0016.mol ChemDraw12031211453D 55 60 0 0 0 0 0 0 0 0999 V2000 -3.8697 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -0.188...") |
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| + | Copyright: ARM project http://www.metabolome.jp/ | ||
55 60 0 0 0 0 0 0 0 0999 V2000 | 55 60 0 0 0 0 0 0 0 0999 V2000 | ||
-3.8697 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 | -3.8697 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| Line 125: | Line 125: | ||
M SMT 1 CH2OH | M SMT 1 CH2OH | ||
M SBV 1 60 -0.2135 0.7970 | M SBV 1 60 -0.2135 0.7970 | ||
| − | S SKP | + | S SKP 9 |
| + | AUTODRAW FALSE | ||
ID FL7AACGA0016 | ID FL7AACGA0016 | ||
| + | KNApSAcK_ID | ||
| + | NAME | ||
| + | CAS_RN 1392667-10-5 | ||
FORMULA C36H37O19 | FORMULA C36H37O19 | ||
EXACTMASS 773.192904002 | EXACTMASS 773.192904002 | ||
Latest revision as of 12:31, 5 December 2012
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-3.8697 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 -0.1882 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -0.6007 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -0.1882 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 1.0495 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -0.6007 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 -0.1882 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.6370 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 1.0495 -0.3295 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2974 1.0492 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 0.6289 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 1.0492 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 1.8902 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 2.3106 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.8902 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5839 1.0492 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4308 3.1513 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -2.1607 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0655 -2.5172 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5224 -3.6513 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -2.9083 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -1.4000 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -3.2142 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -3.6513 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 0.0496 -0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 0.4715 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 -0.0203 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 1.2929 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 1.6106 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 2.4836 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 2.8963 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 3.7283 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 4.1476 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 3.7348 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 2.9030 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 4.9793 -0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -1.0127 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -0.3835 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -0.6504 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 -0.6576 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -1.1391 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -0.8221 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 -0.6318 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1904 -0.3473 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -1.4669 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -2.1557 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 4.1808 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 -4.0617 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -4.9793 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 1 2 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
1 17 1 0
14 18 1 0
3 19 1 0
20 8 1 0
15 21 1 0
22 23 1 0
23 24 1 1
24 25 1 1
26 25 1 1
26 27 1 0
27 22 1 0
22 28 1 0
27 29 1 0
26 30 1 0
23 20 1 0
32 33 1 0
32 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 36 1 0
39 42 1 0
31 32 2 0
43 44 1 0
44 45 1 0
46 45 1 0
46 47 1 1
48 47 1 1
43 48 1 1
43 49 1 0
44 50 1 0
48 51 1 0
51 52 1 0
28 46 1 0
33 45 1 0
40 53 1 0
54 55 1 0
25 54 1 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 54 55
M SBL 1 1 60
M SMT 1 CH2OH
M SBV 1 60 -0.2135 0.7970
S SKP 9
AUTODRAW FALSE
ID FL7AACGA0016
KNApSAcK_ID
NAME
CAS_RN 1392667-10-5
FORMULA C36H37O19
EXACTMASS 773.192904002
AVERAGEMASS 773.66758
SMILES c(c1)(c(c3)c([o+1]c(c3OC(C(OC(O5)C(OC(=O)C=Cc(c6)ccc(c6O)O)C(C(O)C(CO)5)O)4)OC(CO)C(C4O)O)c(c2)cc(c(O)c2)O)cc(O)1)O
M END
