COMPOUND: C18070
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Entry
C18070 Compound
Name
N1,N5,N10-Tricaffeoyl spermidine
Formula
C34H37N3O9
Exact mass
631.253
Mol weight
631.6723
Structure
Mol file
KCF file
DB search
Reaction
R08984
R08985
Pathway
map00940
Phenylpropanoid biosynthesis
map01110
Biosynthesis of secondary metabolites
Enzyme
1.14.13.- 2.1.1.-
Other DBs
PubChem:
96024288
ChEBI:
81478
NIKKAJI:
J682.359I
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All DBs
KCF data
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ATOM 46
1 C8y C 8.1901 -14.6303
2 C8y C 8.1901 -16.0303
3 C8x C 9.4026 -16.7303
4 C8x C 10.6151 -16.0303
5 C8y C 10.6151 -14.6303
6 C8x C 9.4026 -13.9303
7 C2b C 11.8526 -13.9303
8 C2b C 13.0651 -14.6303
9 C5a C 14.2776 -13.9303
10 N1b N 15.4901 -14.6303
11 C1b C 16.7026 -13.9303
12 C1b C 17.9150 -14.6303
13 C1b C 19.1274 -13.9303
14 N1c N 20.3399 -14.6303
15 C1b C 21.5524 -13.9303
16 C1b C 22.7649 -14.6303
17 C1b C 23.9773 -13.9303
18 C1b C 25.1897 -14.6303
19 N1b N 26.4023 -13.9303
20 C5a C 27.6147 -14.6303
21 C2b C 28.8271 -13.9303
22 C2b C 30.0396 -14.6303
23 C8y C 31.2520 -13.9303
24 O1a O 6.9777 -16.7303
25 O5a O 14.2776 -12.5302
26 C5a C 20.3399 -16.0303
27 O5a O 19.1505 -16.7173
28 C2b C 21.5752 -16.7436
29 C2b C 21.5752 -18.1437
30 C8y C 22.7876 -18.8437
31 C8x C 22.7876 -20.2437
32 C8x C 24.0001 -20.9437
33 C8y C 25.2125 -20.2437
34 C8y C 25.2125 -18.8437
35 C8x C 24.0001 -18.1437
36 O1a O 26.4103 -20.9351
37 O5a O 27.6147 -16.0299
38 C8x C 32.4645 -14.6303
39 C8y C 33.6770 -13.9303
40 C8y C 33.6770 -12.5302
41 C8x C 32.4645 -11.8302
42 C8x C 31.2520 -12.5302
43 O1a O 34.8847 -11.8329
44 O1a O 6.9775 -13.9301
45 O1a O 26.4214 -18.1457
46 O1a O 34.8841 -14.6272
BOND 48
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 5 7 1
8 7 8 2
9 8 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 2
23 22 23 1
24 2 24 1
25 9 25 2
26 14 26 1
27 26 27 2
28 26 28 1
29 28 29 2
30 29 30 1
31 30 31 1
32 31 32 2
33 32 33 1
34 33 34 2
35 34 35 1
36 30 35 2
37 33 36 1
38 20 37 2
39 23 38 2
40 38 39 1
41 39 40 2
42 40 41 1
43 41 42 2
44 23 42 1
45 40 43 1
46 1 44 1
47 34 45 1
48 39 46 1
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