COMPOUND: C20854
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Entry
C20854 Compound
Name
Monacolin J acid;
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-Hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Formula
C19H30O5
Exact mass
338.2093
Mol weight
338.44
Structure
Mol file
KCF file
DB search
Reaction
R10794
R11126
Pathway
map00997
Biosynthesis of various other secondary metabolites
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Module
M00893
Lovastatin biosynthesis, malonyl-CoA => lovastatin acid
Enzyme
1.14.14.125
2.3.1.238
Other DBs
PubChem:
254741320
PDB-CCD:
MJA
[
PDBj
]
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KCF data
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ATOM 24
1 C1y C 20.3731 -18.8329
2 C2x C 20.3731 -20.1631
3 C2x C 19.2530 -20.8632
4 C2y C 17.9928 -20.1631
5 C1y C 17.9928 -18.8329
6 C1y C 19.2530 -18.1328
7 C2x C 16.8026 -20.8632
8 C1y C 15.6824 -20.1631
9 C1x C 15.6824 -18.8329
10 C1y C 16.8026 -18.1328
11 C1a C 14.4922 -20.8632
12 C1a C 21.5633 -18.1328
13 C1b C 19.2530 -16.8026
14 C1b C 20.3731 -16.1025
15 C1c C 20.3731 -14.7023
16 C1b C 19.1830 -14.0022
17 C1c C 19.1830 -12.1819
18 O1a O 22.2634 -14.2122
19 O1a O 17.9928 -11.4818
20 C1b C 20.3731 -11.4818
21 C6a C 21.5633 -12.1819
22 O6a O 22.7535 -11.4818
23 O6a O 21.5633 -13.3721
24 O1a O 16.7838 -16.7301
BOND 25
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 2
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 8 11 1 #Down
13 1 12 1 #Up
14 6 13 1 #Up
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 15 18 1 #Down
20 17 19 1 #Up
21 17 20 1
22 20 21 1
23 21 22 2
24 21 23 1
25 10 24 1 #Down
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