Marvin  02251013332D          

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M  END
> <ID>
CHEBI:472805

> <NAME>
ouabain

> <DEFINITION>
A steroid hormone that is a multi-hydroxylated α-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na+/K+-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44461; CHEBI:7805

> <SYNONYM>
Oubain; Ouabaine; Ouabain anhydrous; Ouabain; Ouabagenin-L-rhamnosid; Ouabagenin L-Rhamnoside; G-Strophanthin; 3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide

> <IUPAC_NAME>
3-(6-deoxy-alpha-L-mannopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide

> <BRAND_NAME>
Strodival

> <FORMULA>
C29H44O12

> <MASS>
584.65250

> <MONOISOTOPIC_MASS>
584.28328

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI>
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

> <INCHIKEY>
LPMXVESGRSUGHW-HBYQJFLCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
101712

> <CAS_REGISTRY_NUMBER>
630-60-4

> <REAXYS_REGISTRY_NUMBER>
101712

> <CHEMIDPLUS>
630-60-4

> <DRUGBANK_ACCESSION>
DB01092

> <KEGG_COMPOUND_ACCESSION>
C01443

> <KEGG_DRUG_ACCESSION>
D00112

> <KNAPSACK_ACCESSION>
C00003633

> <LINCS_ACCESSION>
LSM-2781

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01120022

> <PDBECHEM_ACCESSION>
OBN

> <WIKIPEDIA_ACCESSION>
Ouabain

> <PUBMED_CITATION>
10438974; 1316269; 16529963; 20372980; 31075189; 31170971; 31548455; 31986323; 32326025; 32368275; 32488807; 32569558; 9872395

$$$$