1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)

C21H39NaO7P — CID 171042956

IUPAC—
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O.[Na]
InChIInChI=1S/C21H39O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26);/b7-6+,10-9+;/t20-;/m1./s1
InChIKeyCLFDTXJHXXYCFR-HFWMBDOBSA-N
MW457.50 g/mol
LogP4.43
Rot. Bonds19

About 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)

1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt) (PubChem CID 171042956) has the molecular formula C21H39NaO7P and a molecular weight of 457.50 g/mol.

Molecular Properties

Compound Name1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
PubChem CID171042956
Molecular FormulaC21H39NaO7P
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Name—
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O.[Na]
InChIInChI=1S/C21H39O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26);/b7-6+,10-9+;/t20-;/m1./s1
InChIKeyCLFDTXJHXXYCFR-HFWMBDOBSA-N
XLogP4.43
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 165192410
(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138191496
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165281633
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoate
CID 165220210

Frequently Asked Questions

What is the IUPAC name of 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)?
The IUPAC name of 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt) (CID 171042956) is not available.
What is the SMILES notation for 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)?
The canonical SMILES for 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt) is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O.[Na].
What is the InChIKey of 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)?
The InChIKey is CLFDTXJHXXYCFR-HFWMBDOBSA-N. The full InChI is InChI=1S/C21H39O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26);/b7-6+,10-9+;/t20-;/m1./s1.
What are the key properties of 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)?
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt) has a molecular weight of 457.50 g/mol, XLogP of 4.43, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt) is sourced from PubChem (CID 171042956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).