From afba1d8568475ff987b638d905a95db530560ae6 Mon Sep 17 00:00:00 2001 From: Tinka <38259497+tinkavidovic@users.noreply.github.com> Date: Mon, 2 Mar 2020 10:50:49 +0100 Subject: Add files via upload --- ChEBI_39867 (1).sdf | 115 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 115 insertions(+) create mode 100644 ChEBI_39867 (1).sdf diff --git a/ChEBI_39867 (1).sdf b/ChEBI_39867 (1).sdf new file mode 100644 index 0000000..80eff2c --- /dev/null +++ b/ChEBI_39867 (1).sdf @@ -0,0 +1,115 @@ + +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 + +$$$$ -- cgit v1.2.3