CompoundList
Sign in
Acid, base and phase-transfer catalysts

Sinalbin

Also known as (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate, Sinalbine, Sinapine glucosinalbate

CAS 20196-67-2Formula C30H42N2O15S2Molar mass 734.80 g/molEC 243-582-3
Get quotes Safety data
Sinalbin chemical structure, C30H42N2O15S2, CAS 20196-67-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
20196-67-2
Formula
C30H42N2O15S2
Molar mass
734.80 g/mol
EC number
243-582-3
HS code
293299
Category
Acid, base and phase-transfer catalysts

What is Sinalbin?

Plain description, key identifiers and synonyms

sinalbin has been reported in Brassica juncea.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium, [[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
CAS number
20196-67-2
EC number
243-582-3
Molecular formula
C30H42N2O15S2
UNII
Z0BYE1900W
InChIKey
NUXXPTJGCLKPIG-VDHCZMMKSA-N
InChI
InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t;9-,11-,12+,13-,14+/m.1/s1
Canonical SMILES
COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O.O=S(=O)([O-])ON=C(Cc1ccc(O)cc1)SC1OC(CO)C(O)C(O)C1O
Isomeric SMILES
C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC.C1=CC(=CC=C1CC(=NOS(=O)(=O)[O-])S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

Synonyms

  • (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
  • Sinalbine
  • Sinapine glucosinalbate
  • Glucopyranose, 1-thio-, 1-(2-(P-hydroxyphenyl)acetohydroximate), no-(hydrogen sulfate) ion(1-), choline, mono(4-hydroxy-3,5-dimethoxycinnamate) ester, beta-d-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
734.80 g/molcalc.
Exact mass
734.2027 Dacalc.
LogP (octanol/water)
-0.07calc.
Topological polar surface area
254.2 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
17calc.
Rotatable bonds
13calc.
Heavy atoms
49calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.47calc.
Formal charge
0calc.
Stereocentres
5calc.
Components
2calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, N=C(Cc1ccccc1)SC1CCCCO1

N=C(Cc1ccccc1)SC1CCCCO1

2 rings, 16 atoms.

17 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Sinalbin suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Sinalbin can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Sinalbin price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sinalbin is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Sinalbin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Sinalbin, based on the data on this page

What is Sinalbin?

sinalbin has been reported in Brassica juncea.

What is the CAS number of Sinalbin?

The CAS registry number of Sinalbin is 20196-67-2.

What is the molecular formula and weight of Sinalbin?

The molecular formula of Sinalbin is C30H42N2O15S2 and its molar mass is 734.80 g/mol.

Is Sinalbin hazardous?

No GHS hazard classification for Sinalbin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Sinalbin?

Sinalbin is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sinalbin?

Post a free request on CompoundList and suppliers of Sinalbin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Sinalbin?

Suppliers quote Sinalbin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Sinalbin

Get quotes for Sinalbin

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Sinalbin
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Sinalbin with a 3D view, its CAS number and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/sinalbin-20196-67-2" title="Sinalbin structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Acid, base and phase-transfer catalysts or HS code 293299

Price on request
Free quotes, contact stays private
Get quotes