Metabolite Biotin Holocarboxylase Metabolite

Name

Biotin Holocarboxylase Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 516.61
Monoisotopic: 516.236618697

Chemical Formula

C₂₁H₃₆N₆O₇S

InChI Key

AYUNIBVDDUJJRY-ARGWYZPISA-N

InChI

InChI=1S/C21H36N6O7S/c22-10-16(28)25-13(20(32)23-11-17(29)30)6-2-1-5-9-24-34-18(31)8-4-3-7-15-19-14(12-35-15)26-21(33)27-19/h13-15,19,24H,1-12,22H2,(H,23,32)(H,25,28)(H,29,30)(H2,26,27,33)/t13?,14-,15-,19-/m0/s1

IUPAC Name

2-{7-[({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)amino]-2-(2-aminoacetamido)heptanamido}acetic acid

SMILES

[H][C@]12CS[C@@H](CCCCC(=O)ONCCCCCC(NC(=O)CN)C(=O)NCC(O)=O)[C@@]1([H])NC(=O)N2

Reactions

Biotin

Biotin Holocarboxylase Metabolite
- Biotin Holocarboxylase Metabolite
  
  Biocytin
  - Biocytin
    
    Biotin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0903-2003920000-a7bf3b31ac21c3a061e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0830-4007940000-804c044cc1e354126b59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-4007900000-dec2476cb75aacec353c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0109400000-b7688178ee83c5aa79d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9001100000-496dd326a1cc5cdc9b67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-5319310000-12c3c45d5dec2882b8d8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.8957	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.25371	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.16806	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0857 mg/mL	ALOGPS
logP	-1.4	ALOGPS
logP	-4	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.52	Chemaxon
pKa (Strongest Basic)	7.84	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	200.98 Å²	Chemaxon
Rotatable Bond Count	18	Chemaxon
Refractivity	136.83 m³·mol^-1	Chemaxon
Polarizability	54.16 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Biotin Holocarboxylase Metabolite

Structure for Biotin Holocarboxylase Metabolite

Collision Cross Sections (CCS)