COMPOUND: C04593
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Entry
C04593 Compound
Name
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate;
Methylisocitrate;
Methylisocitric acid
Formula
C7H10O7
Exact mass
206.0427
Mol weight
206.1501
Structure
Mol file
KCF file
DB search
Reaction
R00409
R04425
Pathway
map00640
Propanoate metabolism
map01100
Metabolic pathways
Enzyme
4.1.3.30
4.2.1.99
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA01 Fatty Acids and Conjugates
FA0105 Hydroxy fatty acids
C04593 Methylisocitric acid
BRITE hierarchy
Other DBs
PubChem:
7191
ChEBI:
15607
LIPIDMAPS:
LMFA01050444
PDB-CCD:
MIC
[
PDBj
]
3DMET:
B01764
NIKKAJI:
J1.534.785F
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All DBs
KCF data
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ATOM 14
1 C1c C 17.5000 -17.5716
2 C1d C 16.0655 -16.9282
3 C1b C 18.7093 -16.8767
4 C6a C 17.5000 -19.1838
5 C6a C 16.0655 -15.6725
6 C1a C 14.7798 -17.4894
7 O1a O 16.0784 -18.2983
8 C6a C 19.9250 -17.5716
9 O6a O 16.3543 -19.8085
10 O6a O 18.7157 -19.8785
11 O6a O 17.3713 -14.9777
12 O6a O 14.8498 -14.9777
13 O6a O 19.9508 -18.8950
14 O6a O 21.1344 -16.8704
BOND 13
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Down
6 2 7 1 #Up
7 3 8 1
8 4 9 1
9 4 10 2
10 5 11 1
11 5 12 2
12 8 13 1
13 8 14 2
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