Metabolite Biotin Holocarboxylase Metabolite
- Name
- Biotin Holocarboxylase Metabolite
- Description
- Not Available
- Structure
- 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
- Biotin Holocarboxylase Metabolite Biocytin
- Biotin Biotin Holocarboxylase Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.8957 predictedDeepCCS 1.0 (2019) [M+H]+ 212.25371 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.16806 predictedDeepCCS 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