Metabolite Monic acid

Name

Monic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 342.4272
Monoisotopic: 342.204238692

Chemical Formula

C₁₈H₃₀O₆

InChI Key

MUWNEQMGMLXEFO-CXSJRMNRSA-N

InChI

InChI=1S/C18H30O6/c1-9(7-15(20)21)6-12-4-5-13(17(23)16(12)22)8-14-18(24-14)10(2)11(3)19/h7,10-14,16-19,22-23H,4-6,8H2,1-3H3,(H,20,21)/b9-7+/t10-,11?,12-,13?,14-,16-,17+,18-/m0/s1

IUPAC Name

(2E)-4-[(1S,2S,3R)-2,3-dihydroxy-4-{[(2S,3S)-3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}cyclohexyl]-3-methylbut-2-enoic acid

SMILES

[H][C@]1(O[C@H]1CC1CC[C@@H](C\C(C)=C\C(O)=O)[C@H](O)[C@@H]1O)[C@@H](C)C(C)O

Reactions

Mupirocin

Monic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0095-9467000000-2afd4130843c2ad8e89d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0089000000-a2598e64657402c13e1e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0094000000-8e7c155d7d6abbd8e919
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fc0-0192000000-4ed86096e2db19616bf6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-1094000000-70567f0c3c5537843159
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05c6-4293000000-8fa2f9e9e3dd67bfe40b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-9420000000-99315f51598f4da2d02e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.2847791	predicted	DarkChem Lite v0.1.0
[M-H]-	187.02382	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.3747791	predicted	DarkChem Lite v0.1.0
[M+H]+	189.38206	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.2488791	predicted	DarkChem Lite v0.1.0
[M+Na]+	196.02162	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061154
ChemSpider: 35031860

Predicted Properties

Property	Value	Source
Water Solubility	1.06 mg/mL	ALOGPS
logP	0.52	ALOGPS
logP	1.06	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.45	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	110.52 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	89.07 m³·mol^-1	Chemaxon
Polarizability	37.39 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Monic acid

Structure for Monic acid

Collision Cross Sections (CCS)