COMPOUND: C04865
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Entry
C04865 Compound
Name
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate;
beta-D-4-Deoxy-Delta4-GlcAp-(1->3)-D-GalNAc6S
Formula
C14H21NO14S
Exact mass
459.0683
Mol weight
459.3798
Structure
Mol file
KCF file
DB search
Remark
Same as:
G00367
Reaction
R03518
R10867
R10872
Enzyme
3.1.6.10
3.2.1.180
4.2.2.5
4.2.2.20
4.2.2.21
Other DBs
PubChem:
7420
ChEBI:
16735
NIKKAJI:
J2.756.383J
LinkDB
All DBs
KCF data
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ATOM 30
1 C1y C 19.6112 -16.1764
2 C1y C 20.8254 -15.4709
3 O2a O 19.6112 -17.5559
4 C1y C 18.4161 -15.4709
5 C1y C 20.8254 -14.0722
6 C1y C 18.4161 -18.2552
7 C1y C 18.4161 -14.0722
8 O1a O 17.2146 -16.1574
9 O2x O 19.6112 -13.3857
10 O1a O 22.0205 -13.3794
11 O2x O 17.2019 -17.5622
12 C1y C 18.4161 -19.6537
13 C1b C 17.2146 -13.3857
14 C2y C 16.0005 -18.2552
15 C1y C 17.2019 -20.3594
16 O1a O 19.6112 -20.3402
17 O2a O 17.2211 -11.9999
18 C2x C 16.0005 -19.6537
19 C6a C 14.8053 -17.5622
20 O1a O 17.1956 -21.7389
21 S4a S 15.8351 -11.9999
22 O6a O 13.6102 -18.2552
23 O6a O 14.8053 -16.1764
24 O1d O 15.8351 -10.6204
25 O1d O 14.4494 -11.9999
26 O1d O 15.8289 -13.3857
27 N1b N 22.4841 -16.2542
28 C5a C 23.6965 -15.5542
29 C1a C 24.9090 -16.2542
30 O5a O 23.6962 -14.1404
BOND 31
1 1 2 1
2 1 3 1 #Up
3 1 4 1
4 2 5 1
5 6 3 1 #Up
6 4 7 1
7 4 8 1 #Up
8 5 9 1
9 5 10 1 #Either
10 6 11 1
11 6 12 1
12 7 13 1 #Up
13 11 14 1
14 12 15 1
15 12 16 1 #Down
16 13 17 1
17 14 18 2
18 14 19 1
19 15 20 1 #Up
20 17 21 1
21 19 22 1
22 19 23 2
23 21 24 1
24 21 25 2
25 21 26 2
26 7 9 1
27 15 18 1
28 2 27 1 #Down
29 27 28 1
30 28 29 1
31 28 30 2
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