Marvin  09200711272D          

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 46 47  1  0  0  0  0
M  END
> <ID>
CHEBI:28487

> <NAME>
reserpine

> <DEFINITION>
An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8808; CHEBI:26531

> <SYNONYM>
Serpalan; Reserpine; Reserpin; Apoplon; 3,4,5-trimethoxybenzoyl methyl reserpate; (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; (-)-reserpine

> <IUPAC_NAME>
methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate

> <FORMULA>
C33H40N2O9

> <MASS>
608.67870

> <MONOISOTOPIC_MASS>
608.27338

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2

> <INCHI>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

> <INCHIKEY>
QEVHRUUCFGRFIF-MDEJGZGSSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5326088

> <CAS_REGISTRY_NUMBER>
50-55-5

> <REAXYS_REGISTRY_NUMBER>
102014

> <CHEMIDPLUS>
50-55-5

> <DRUGBANK_ACCESSION>
DB00206

> <KEGG_COMPOUND_ACCESSION>
C06539

> <KEGG_DRUG_ACCESSION>
D00197

> <KNAPSACK_ACCESSION>
C00001763

> <LINCS_ACCESSION>
LSM-4162

> <NIST_CHEMISTRY_WEBBOOK>
50-55-5

> <WIKIPEDIA_ACCESSION>
Reserpine

> <PUBMED_CITATION>
20701244; 20825390; 24603678

$$$$