Metabolite Calcitroic acid

Name

Calcitroic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F7KIE52YT0

CAS number

Not Available

Weight

Average: 374.5137
Monoisotopic: 374.245709576

Chemical Formula

C₂₃H₃₄O₄

InChI Key

MBLYZRMZFUWLOZ-WLWRUGSRSA-N

InChI

InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7+/t14-,18-,19-,20+,21+,23-/m1/s1

IUPAC Name

(3R)-3-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]butanoic acid

SMILES

[H][C@@]12CC[C@H]([C@H](C)CC(O)=O)[C@@]1(C)CCC\C2=C/C=C1\C[C@@H](O)C[C@H](O)C1=C

Reactions

Calcitriol

Calcitroic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-1039000000-1f88c71835fdec009978
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0169000000-8c404740e3607f4204dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0109000000-9e836dafcfbd218ce3c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0r6v-2119000000-6f7787bb76ad8a304b1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0195000000-5562131d2d6e94bab368
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kbb-3619000000-56c8cfa1e18643a6aa5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar0-1975000000-6d110888b98262ad863c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.2286262	predicted	DarkChem Lite v0.1.0
[M-H]-	202.81541	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.4845262	predicted	DarkChem Lite v0.1.0
[M+H]+	205.211	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.6645262	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.12352	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0006472
ChemSpider: 17216369
ZINC: ZINC000100051242
Wikipedia: Calcitroic_acid

Predicted Properties

Property	Value	Source
Water Solubility	0.0309 mg/mL	ALOGPS
logP	4.1	ALOGPS
logP	2.88	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.91	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	77.76 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	108.01 m³·mol^-1	Chemaxon
Polarizability	43.68 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Calcitroic acid

Structure for Calcitroic acid

Collision Cross Sections (CCS)