Entry |
|
Name |
Malvin;
Malvidin-3,5-diglucoside
|
Formula |
C29H35O17
|
Exact mass |
655.1874
|
Mol weight |
655.578
|
Structure |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1201 Anthocyanidins
C08718 Malvin
Phytochemical compounds [BR:br08003]
Flavonoids
Flavonoids
Anthocyanidins and anthocyanins
C08718 Malvin
Glycosides [BR:br08021]
O-glycosides
Anthocyanin glycosides
Glycosylated delphinidin
C08718 Malvin
Dietary phytochemicals [br08012.html]
Flavonoids
C08718
|
Other DBs |
|
KCF data |
ATOM 46
1 C8y C 28.1785 -18.6864
2 C8y C 28.2369 -20.0866
3 C8y C 29.3813 -18.0007
4 O2x O 26.9699 -17.9834 #+
5 C8x C 26.9582 -20.7722
6 O2a O 29.3697 -20.7839
7 C8x C 30.5781 -18.7037
8 C8x C 29.3870 -16.6121
9 C8y C 25.7555 -18.6690
10 C8y C 25.7497 -20.0692
11 C1y C 30.7699 -21.6904
12 C8y C 31.7868 -18.0124
13 C8y C 30.5898 -15.9206
14 C8x C 24.5470 -17.9775
15 C8y C 24.5470 -20.7722
16 O2x O 30.8283 -23.0733
17 C1y C 31.9784 -20.9989
18 C8y C 31.7925 -16.6237
19 O2a O 32.9837 -18.7153
20 O2a O 30.6014 -14.5320
21 C8y C 23.3326 -18.6690
22 O2a O 24.5470 -22.1319
23 C8x C 23.3326 -20.0750
24 C1y C 31.9610 -23.7763
25 C1y C 33.1754 -21.7020
26 O1a O 31.9843 -19.6103
27 O1a O 33.0010 -15.9381
28 C1a C 34.1922 -18.0297
29 C1a C 29.3986 -13.8347
30 O1a O 22.1298 -17.9717
31 C1y C 23.2163 -22.9687
32 C1y C 33.1638 -23.0964
33 C1b C 31.9494 -25.1708
34 O1a O 34.3839 -21.0164
35 O2x O 22.0195 -22.2714
36 C1y C 23.2163 -24.3573
37 O1a O 34.3666 -23.7995
38 O1a O 30.7409 -25.8564
39 C1y C 20.8110 -22.9687
40 C1y C 22.0195 -25.0545
41 O1a O 24.4250 -25.0545
42 C1y C 20.8110 -24.3573
43 C1b C 19.6082 -22.2714
44 O1a O 22.0195 -26.4433
45 O1a O 19.6082 -25.0545
46 O1a O 18.4054 -22.9687
BOND 50
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 5 10 1
10 11 6 1 #Up
11 7 12 1
12 8 13 2
13 9 14 1
14 10 15 1
15 11 16 1
16 11 17 1
17 12 18 2
18 12 19 1
19 13 20 1
20 14 21 2
21 15 22 1
22 15 23 2
23 16 24 1
24 17 25 1
25 17 26 1 #Down
26 18 27 1
27 19 28 1
28 20 29 1
29 21 30 1
30 31 22 1 #Up
31 24 32 1
32 24 33 1 #Up
33 25 34 1 #Up
34 31 35 1
35 31 36 1
36 32 37 1 #Down
37 33 38 1
38 35 39 1
39 36 40 1
40 36 41 1 #Down
41 39 42 1
42 39 43 1 #Up
43 40 44 1 #Up
44 42 45 1 #Down
45 43 46 1
46 9 10 2
47 13 18 1
48 21 23 1
49 25 32 1
50 40 42 1
|