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authorTinka <38259497+tinkavidovic@users.noreply.github.com>2020-03-02 10:50:49 +0100
committerGitHub <noreply@github.com>2020-03-02 10:50:49 +0100
commitafba1d8568475ff987b638d905a95db530560ae6 (patch)
tree0a0adbb1d8ad75caddfd8bdba60dad8b63b47292
parentfc7e49980eee7f6e2604524dedb362f49d406ff8 (diff)
Add files via upload
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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
+
+$$$$