Mol:FL7AAIGL0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-4.4628 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 1.4708 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.6815 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -0.2372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5869 -0.7017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0711 -0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -0.7017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7161 -0.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2003 -0.3845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6831 0.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3420 0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 0.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 -1.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -2.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -3.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -5.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 -5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 -3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -5.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 -4.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 3.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 3.9262 0.0000 C 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 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
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
13 44 1 0 0 0 0
44 45 1 0 0 0 0
15 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 46 47
M SBL 2 1 50
M SMT 2 OCH3
M SVB 2 50 -0.8311 3.0289
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 -0.338 1.2645
S SKP 8
ID FL7AAIGL0013
KNApSAcK_ID C00006904
NAME Malvidin 3-(6''-p-caffeyglucoside)
CAS_RN 129016-23-5,68795-36-8
FORMULA C32H31O15
EXACTMASS 655.166295322
AVERAGEMASS 655.57954
SMILES c(C=CC(OC[C@@H](O2)[C@@H](C(O)C(O)[C@H](Oc(c4c(c5)cc(OC)c(c(OC)5)O)cc(c([o+1]4)3)c(O)cc(c3)O)2)O)=O)(c1)cc(c(O)c1)O
M END
