-
Notifications
You must be signed in to change notification settings - Fork 27
/
Copy pathChEBI_39867 (1).sdf
115 lines (83 loc) · 2.45 KB
/
ChEBI_39867 (1).sdf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
Mrv0541 12311313022D
10 9 0 0 0 0 999 V2000
-1.7786 -7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 -8.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 -7.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 -9.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -9.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -10.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -6.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 -8.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 4 1 0 0 0 0
4 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
9 8 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <ID>
CHEBI:39867
> <NAME>
valproic acid
> <DEFINITION>
A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem.
> <STAR>
3
> <SECONDARY_ID>
CHEBI:9926; CHEBI:39858; CHEBI:115217
> <SYNONYM>
VPA; Valproinsaeure; VALPROIC ACID; n-DPA; DPA; dipropylacetic acid; Di-n-propylessigsaeure; di-n-propylacetic acid; 4-heptanecarboxylic acid; 2-propylvaleric acid; 2-propylpentanoic acid; 2-PROPYL-PENTANOIC ACID; 2-n-propyl-n-valeric acid
> <IUPAC_NAME>
2-propylpentanoic acid
> <INN>
valproic acid; acidum valproicum; acido valproico; acide valproique
> <BRAND_NAME>
Depakene
> <FORMULA>
C8H16O2
> <MASS>
144.21140
> <MONOISOTOPIC_MASS>
144.11503
> <CHARGE>
0
> <SMILES>
CCCC(CCC)C(O)=O
> <INCHI>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
> <INCHIKEY>
NIJJYAXOARWZEE-UHFFFAOYSA-N
> <BEILSTEIN_REGISTRY_NUMBER>
1750447
> <CAS_REGISTRY_NUMBER>
99-66-1
> <REAXYS_REGISTRY_NUMBER>
1750447
> <CHEMIDPLUS>
99-66-1
> <DRUGBANK_ACCESSION>
DB00313
> <HMDB_ACCESSION>
HMDB0001877
> <KEGG_COMPOUND_ACCESSION>
C07185
> <KEGG_DRUG_ACCESSION>
D00399
> <LINCS_ACCESSION>
LSM-4620
> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020291
> <NIST_CHEMISTRY_WEBBOOK>
99-66-1
> <PDBECHEM_ACCESSION>
2PP
> <WIKIPEDIA_ACCESSION>
Valproic_Acid
> <PUBMED_CITATION>
11716839; 12475192; 15124690; 15560954; 15578701; 16496131; 16621443; 16759735; 17156483; 17273758; 19280426; 19318486; 23792104; 23810771; 23949302; 24135375; 24200999; 24348849; 8558327; 8681902
$$$$