NP-MRD: Showing NP-Card for criophylline-14ʹ-sulfate (NP0331198)

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Record Information

Version

2.0

Created at

2022-11-29 21:10:34 UTC

Updated at

2024-09-03 04:21:21 UTC

NP-MRD ID

NP0331198

Natural Product DOI

https://doi.org/10.57994/2457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

criophylline-14ʹ-sulfate

Description

criophylline-14ʹ-sulfate was first documented in 2023 (PMID: 37155823).

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈N₄O₈S

Average Mass

744.9000 Da

Monoisotopic Mass

744.31929 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCN3CC(OS(O)(=O)=O)[C@@H](O)[C@@]4(CC)CC[C@]1(NC1=CC=C(C=C21)[C@@H]1[C@H]2OC2C2(CC)CC(C(=O)OC)=C5NC6=CC=CC=C6[C@@]55CCN1[C@@H]25)[C@@H]34

InChI Identifier

InChI=1S/C40H48N4O8S/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(32(37)45)52-53(47,48)49)22-18-21(10-11-26(22)42-40)29-30-33(51-30)38(5-2)19-23(34(46)50-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45H,4-5,12-17,19-20H2,1-3H3,(H,47,48,49)/t24-,28?,29+,30+,32+,33?,35-,36-,37+,38?,39-,40+/m0/s1

InChI Key

RNGOSWIVIHNJSK-MCOHFIHNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D2O, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
inaequalis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Not Available

Showing NP-Card for criophylline-14ʹ-sulfate (NP0331198)

MOL for NP0331198 (criophylline-14ʹ-sulfate)

3D MOL for NP0331198 (criophylline-14ʹ-sulfate)

3D SDF for NP0331198 (criophylline-14ʹ-sulfate)

3D-SDF for NP0331198 (criophylline-14ʹ-sulfate)

PDB for NP0331198 (criophylline-14ʹ-sulfate)

3D PDB for NP0331198 (criophylline-14ʹ-sulfate)

SMILES for NP0331198 (criophylline-14ʹ-sulfate)

INCHI for NP0331198 (criophylline-14ʹ-sulfate)

Structure for NP0331198 (criophylline-14ʹ-sulfate)

3D Structure for NP0331198 (criophylline-14ʹ-sulfate)