Shanzhiside-methylester

HCID 3085296

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Basic information

CAS: 64421-28-9
Standard SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1[C@H](O)C[C@]2(C)O
InChIKey: KKSYAZCUYVRKML-QDXNKOLPSA-N
Molecular formula: C17H26O11
Average molar mass: 406.4 g/mol
Monoisotopic mass: 406.14751164

Overview

Shanzhiside methyl ester has been reported in Psydrax subcordatus, Phlomoides tuberosa, and Phlomoides rotata with data available.

Names & identifiers

Preferred name: Shanzhiside-methylester
IUPAC: methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
English name: Shanzhiside methyl ester
Molecular formula: C17H26O11
Molecular weight: 406.38

Names & synonyms

Shanziside methyl esterShanzhizide methyl esterShanzhiside-methylesterSCHEMBL28007134DTXSID20982995Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-Methyl (1S,5R,7S)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateMethyl 1-(hexopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateFlavonoids DuyiweiShaniside methyl esterhanzhiside Methyl estershanzhiside methy ester

Show more names

Geniposide methyl esterShanzhisize methyl esterShanzhiside methyl esterShanzhiside Methylester(P)Shanzhiside methyl ester-RMSHANZHISIDE METHYLESTER WITH HPLC

Database identifiers

CAS: 64421-28-9
PubChem CID: 3085296
DTXSID: DTXSID20982995

Properties

Computed structural properties

XLogP: -2.6
Topological polar surface area: 175 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 11
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 624

Physicochemical properties

Melting point: 90 °C · 90°C (dec.)
Boiling point: 651.4 · 651.4±55.0 °C(Predicted)
Density: 1.58 · 1.58
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 12.8 · 12.80±0.70(Predicted)
form: Solid
color: Pale Beige
Stability: Hygroscopic
InChIKey: KKSYAZCUYVRKML-QDXNKOLPSA-N
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]2OC=C(C3[C@@H](C[C@@](C32)(O)C)O)C(=O)OC
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · WGK 3
HS Code: 29389090 · 29389090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: WGK 3
hs_code: 29389090
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesShanzhiside Methyl Ester displays mild monoamine oxidase inhibition.

Upstream & downstream products

Downstream products

Methyl syringate

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

Additional notes

DefinitionChEBI: Shanzhiside methyl ester is a glycoside and an iridoid monoterpenoid.

Related reactions

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Compound notes

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