Metabolite SN-38

Name

SN-38

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 392.4046
Monoisotopic: 392.13722176

Chemical Formula

C₂₂H₂₀N₂O₅

InChI Key

FJHBVJOVLFPMQE-QFIPXVFZSA-N

InChI

InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

IUPAC Name

(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

SMILES

CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0cds-0019000000-79b6acd0ac5020e4fdae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-f747ef36c16162600185
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-7ac8342ec37a27c6e40e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0009000000-be8168da1f458e558632
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ow-0009000000-adc39d66c6a3ecd79181
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0179000000-d26ce7617c56760b58e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-0129000000-dc75038bb766fac0878d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-f747ef36c16162600185
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-7ac8342ec37a27c6e40e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0009000000-be8168da1f458e558632
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ow-0009000000-adc39d66c6a3ecd79181
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0179000000-d26ce7617c56760b58e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-0129000000-dc75038bb766fac0878d
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]-	209.6817999	predicted	DarkChem Lite v0.1.0
[M-H]-	210.6378999	predicted	DarkChem Lite v0.1.0
[M-H]-	184.57295	predicted	DeepCCS 1.0 (2019)
[M-H]-	209.6817999	predicted	DarkChem Lite v0.1.0
[M-H]-	210.6378999	predicted	DarkChem Lite v0.1.0
[M-H]-	184.57295	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.4055999	predicted	DarkChem Lite v0.1.0
[M+H]+	211.3199999	predicted	DarkChem Lite v0.1.0
[M+H]+	186.93095	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.4055999	predicted	DarkChem Lite v0.1.0
[M+H]+	211.3199999	predicted	DarkChem Lite v0.1.0
[M+H]+	186.93095	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.4791999	predicted	DarkChem Lite v0.1.0
[M+Na]+	210.8792999	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.84593	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.4791999	predicted	DarkChem Lite v0.1.0
[M+Na]+	210.8792999	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.84593	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060510
KEGG Compound: C11173
ChemSpider: 94634
BindingDB: 50418088
ChEBI: 8988
ChEMBL: CHEMBL837
ZINC: ZINC000004099013
PDBe Ligand: RS4
Wikipedia: SN-38

Predicted Properties

Property	Value	Source
Water Solubility	0.29 mg/mL	ALOGPS
logP	2.73	ALOGPS
logP	1.87	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.66	Chemaxon
pKa (Strongest Basic)	3.92	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	99.96 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	106.12 m³·mol^-1	Chemaxon
Polarizability	41.43 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 SN-38

Structure for SN-38

Collision Cross Sections (CCS)