1,2-docosahexanoyl-sn-glycero-3-phosphoserine calciumProduct ingredient for 1,2-Docosahexanoyl-sn-glycero-3-phosphoserine
- Name
- 1,2-docosahexanoyl-sn-glycero-3-phosphoserine calcium
- Drug Entry
- 1,2-Docosahexanoyl-sn-glycero-3-phosphoserine
- Accession Number
- DBSALT002728
- Structure
- Synonyms
- Not Available
- UNII
- 6WJM73T46K
- CAS Number
- Not Available
- Weight
- Average: 1798.288
Monoisotopic: 1796.95701 - Chemical Formula
- C100H146CaN2O20P2
- InChI Key
- YTMBNDPMRXSRSP-QYSNLLAGSA-L
- InChI
- InChI=1S/2C50H74NO10P.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57);/q;;+2/p-2/b2*7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-;/t2*46-,47+;/m11./s1
- IUPAC Name
- calcium (2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid (2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphono]oxy}propanoate
- SMILES
- [Ca++].[H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC.[H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COP([O-])(=O)OC[C@]([H])(N)C([O-])=O)OC(=O)CC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC
- External Links
- ChemSpider
- 34986586
- Predicted Properties
Property Value Source Water Solubility 7.41e-05 mg/mL ALOGPS logP 8.07 ALOGPS logP 10.49 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 1.47 Chemaxon pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 177.34 Å2 Chemaxon Rotatable Bond Count 80 Chemaxon Refractivity 275.16 m3·mol-1 Chemaxon Polarizability 95.96 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon