Metabolite 6-α-hydromorphol

Name

6-α-hydromorphol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 287.3535
Monoisotopic: 287.152143543

Chemical Formula

C₁₇H₂₁NO₃

InChI Key

IJVCSMSMFSCRME-KBQPJGBKSA-N

InChI

InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

IUPAC Name

(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

SMILES

[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-2090000000-64b6783f4c86622fea8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-a9b136e8207d9ba528cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-b07ca3aedb70714438e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ae7670cca32eb3f86752
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-b07ca3aedb70714438e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-0090000000-ae4bd6b3e5c71ed06ef5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-002efc398a6d35fb40b2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-a9b136e8207d9ba528cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-b07ca3aedb70714438e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-b07ca3aedb70714438e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ae7670cca32eb3f86752
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-002efc398a6d35fb40b2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-0090000000-ae4bd6b3e5c71ed06ef5
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.6203821	predicted	DarkChem Lite v0.1.0
[M-H]-	169.8753821	predicted	DarkChem Lite v0.1.0
[M-H]-	175.27856	predicted	DeepCCS 1.0 (2019)
[M-H]-	168.6203821	predicted	DarkChem Lite v0.1.0
[M-H]-	169.8753821	predicted	DarkChem Lite v0.1.0
[M-H]-	175.27856	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.0701821	predicted	DarkChem Lite v0.1.0
[M+H]+	170.2145821	predicted	DarkChem Lite v0.1.0
[M+H]+	177.77579	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.0701821	predicted	DarkChem Lite v0.1.0
[M+H]+	170.2145821	predicted	DarkChem Lite v0.1.0
[M+H]+	177.77579	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.6426821	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.09245	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.6426821	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.09245	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060929
KEGG Compound: C11782
ChemSpider: 4514282
BindingDB: 50452273
ChEBI: 4575
ChEMBL: CHEMBL1500
ZINC: ZINC000004102205

Predicted Properties

Property	Value	Source
logP	1.08	Chemaxon
pKa (Strongest Acidic)	10.29	Chemaxon
pKa (Strongest Basic)	9.24	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	52.93 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	79.16 m³·mol^-1	Chemaxon
Polarizability	30.68 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-α-hydromorphol

Structure for 6-α-hydromorphol

Collision Cross Sections (CCS)