COMPOUND: C18062
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Entry
C18062 Compound
Name
TRIBOA-glucoside;
2,4,7-Trihydroxy-1,4-benzoxazin-3-one-glucoside;
2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one-glucoside;
(2R)-4,7-Dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside
Formula
C14H17NO10
Exact mass
359.0852
Mol weight
359.2855
Structure
Mol file
KCF file
DB search
Reaction
R08972
R08973
Pathway
map00402
Benzoxazinoid biosynthesis
map00999
Biosynthesis of various plant secondary metabolites
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Module
M00952
Benzoxazinoid biosynthesis, indoleglycerol phosphate => DIMBOA-glucoside
Enzyme
1.14.11.59
2.1.1.241
Other DBs
PubChem:
96024281
ChEBI:
81477
NIKKAJI:
J2.710.715J
LinkDB
All DBs
KCF data
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ATOM 25
1 C8y C 15.5073 -18.2491
2 C8y C 15.5132 -16.8544
3 N1y N 16.7095 -18.9493
4 C8x C 14.3055 -18.9434
5 O2x O 16.7211 -16.1543
6 C8x C 14.3055 -16.1485
7 C5x C 17.9173 -18.2608
8 O1b O 16.6919 -20.3379
9 C8x C 13.0917 -18.2491
10 C1y C 17.9230 -16.8603
11 C8y C 13.0917 -16.8544
12 O5x O 19.1134 -18.9493
13 O1a O 11.9060 -16.1730
14 O2a O 19.1369 -16.1602
15 C1y C 20.3388 -15.4599
16 O2x O 21.5349 -16.1485
17 C1y C 20.3388 -14.0712
18 C1y C 22.7428 -15.4599
19 C1y C 21.5406 -13.3767
20 O1a O 19.1369 -13.3709
21 C1y C 22.7428 -14.0769
22 C1b C 23.9447 -16.1543
23 O1a O 21.5406 -11.9882
24 O1a O 23.9447 -13.3767
25 O1a O 25.3393 -15.2907
BOND 27
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 7 12 2
12 7 10 1
13 9 11 1
14 11 13 1
15 15 14 1 #Up
16 15 16 1
17 15 17 1
18 16 18 1
19 17 19 1
20 17 20 1 #Down
21 18 21 1
22 18 22 1 #Up
23 19 23 1 #Up
24 21 24 1 #Down
25 22 25 1
26 19 21 1
27 10 14 1 #Down
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