NP-MRD: Showing NP-Card for (1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane (NP0331412)

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Record Information

Version

2.0

Created at

2022-12-23 16:18:29 UTC

Updated at

2026-02-23 17:05:49 UTC

NP-MRD ID

NP0331412

Natural Product DOI

https://doi.org/10.57994/0361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane

Description

(1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane was first documented in 2022 (PMID: 35744961).

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₄O₃

Average Mass

368.6020 Da

Monoisotopic Mass

368.32905 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC\C=C/CCCCCCCCCCC[C@]1(O)CC[C@@H](O)[C@H](O)C1

InChI Identifier

InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h5-6,21-22,24-26H,2-4,7-20H2,1H3/b6-5-/t21-,22-,23+/m1/s1

InChI Key

MBRSOVXQLPTCFA-FYQTVMILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Harpephyllum caffrum		Not Available
Harpephyllum caffrum		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

Showing NP-Card for (1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane (NP0331412)

MOL for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

3D MOL for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

3D SDF for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

3D-SDF for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

PDB for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

3D PDB for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

SMILES for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

INCHI for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

Structure for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)

3D Structure for NP0331412 ((1R,2S,4R)-1,2,4-Trihydroxy-4-[heptadec-12′(Z)-enyl]cyclohexane)