Chemical identity

Daidzein 7-β-D-Glucuronide 4'-Sulfate (Disodium Salt)

CAS 1041134-19-3 · C21H16Na2O13S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-11838
PubChem CID23643385
NameDaidzein 7-β-D-Glucuronide 4'-Sulfate (Disodium Salt)
CAS RN1041134-19-3
Molecular formulaC21H16Na2O13S
Molecular weight554.39 g/mol
IUPAC name4-Oxo-3-[4-(sulfooxy)phenyl]-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Sodium Salt
InChIKeyVHQPHYREJFCKGH-DSGPYVBMSA-L

02Structure identifiers

2D structurePubChem CID 23643385
2D structure: Daidzein 7-β-D-Glucuronide 4'-Sulfate (Disodium Salt), CAS 1041134-19-3
Structure of Daidzein 7-β-D-Glucuronide 4'-Sulfate (Disodium Salt) (CAS 1041134-19-3). LazyChem record. Source identity: PubChem CID 23643385. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H16Na2O13S
InChIKeyVHQPHYREJFCKGH-DSGPYVBMSA-L
Ring count4
Defined stereocentres5
Unassigned stereocentres0
SMILESC1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H18O13S.2Na/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30;;/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres52D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1041134-19-3 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1041134-19-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Daidzein

View API and impurity family

Other names

  • Sodium (2S, 3S, 4S, 5R, 6S)-3, 4, 5-trihydroxy-6-((4-oxo-3-(4-(sulfonatooxy)phenyl)-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate
  • Disodium 4-[7-(beta-D-glucopyranuronosyloxy)-4-oxo-4H-1-benzopyran-3-yl]phenyl sulfate
  • Daidzein 7-B-D-glucuronide 4'-sulfate disodium salt
  • disodium
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfonatooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylate
  • Daidzein 7-beta-D-glucuronide 4'-sulfate disodium salt
  • 4-Oxo-3-[4-(sulfooxy)phenyl]-4H-1-benzopyran-7-yl b-D-glucopyranosiduronic acid sodium salt
  • Daidzein 7-?-D-Glucuronide 4'-Sulfate Disodium Salt

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources