Metabolite 3-keto fusidic acid

Name

3-keto fusidic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 530.6927
Monoisotopic: 530.324353826

Chemical Formula

C₃₁H₄₆O₇

InChI Key

LOVQKVDREFGPKC-COCAZOITSA-N

InChI

InChI=1S/C31H46O7/c1-16(2)8-9-22(34)26(28(36)37)25-20-14-23(35)27-29(5)12-11-21(33)17(3)19(29)10-13-30(27,6)31(20,7)15-24(25)38-18(4)32/h8,17,19-21,23-24,27,33,35H,9-15H2,1-7H3,(H,36,37)/b26-25-/t17-,19-,20-,21+,23+,24-,27-,29-,30-,31-/m0/s1

IUPAC Name

2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methyl-3-oxohept-5-enoic acid

SMILES

C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(\C(O)=O)C(=O)CC=C(C)C

Reactions

Fusidic acid

3-keto fusidic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01bc-2240960000-62979044ae559eda57f2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v4i-0000910000-f6f2632c265bdd8b469c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014u-0000900000-f18fa95c90f1d780e0ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-6000910000-bf0d08c84002d24e9cb2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9001700000-6d6391d63eb544ec939b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054o-9425120000-b3e8d37d483ee45c30e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066u-5001900000-301f644d48b313b659d7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	243.4003733	predicted	DarkChem Lite v0.1.0
[M-H]-	228.10875	predicted	DeepCCS 1.0 (2019)
[M+H]+	246.3639733	predicted	DarkChem Lite v0.1.0
[M+H]+	229.96126	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.3797733	predicted	DarkChem Lite v0.1.0
[M+Na]+	236.01639	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060745
ChemSpider: 30778584
ZINC: ZINC000261494612

Predicted Properties

Property	Value	Source
Water Solubility	0.00439 mg/mL	ALOGPS
logP	3.99	ALOGPS
logP	3.75	Chemaxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.08	Chemaxon
pKa (Strongest Basic)	-0.2	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	121.13 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	144.82 m³·mol^-1	Chemaxon
Polarizability	59.27 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 3-keto fusidic acid

Structure for 3-keto fusidic acid

Collision Cross Sections (CCS)