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--- a/ChEBI_39867 (1).sdf
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-
-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
-
-$$$$