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
ChemSpider
34986586
Predicted Properties
PropertyValueSource
Water Solubility7.41e-05 mg/mLALOGPS
logP8.07ALOGPS
logP10.49Chemaxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.47Chemaxon
pKa (Strongest Basic)9.38Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area177.34 Å2Chemaxon
Rotatable Bond Count80Chemaxon
Refractivity275.16 m3·mol-1Chemaxon
Polarizability95.96 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon