(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C25H43O7P — CID 138191496

IUPAC(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,24,26H,2,5,8,11,14-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12-
InChIKeyKARLIJKROVESIP-LTKCOYKYSA-N
MW486.59 g/mol
LogP5.93
Rot. Bonds21

About (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138191496) has the molecular formula C25H43O7P and a molecular weight of 486.59 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
PubChem CID138191496
Molecular FormulaC25H43O7P
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,24,26H,2,5,8,11,14-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12-
InChIKeyKARLIJKROVESIP-LTKCOYKYSA-N
XLogP5.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.93
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

1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165191261
[(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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165319546
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165415708
[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165215788
[3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
CID 165297679
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 165266490

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138191496) is (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?
The InChIKey is KARLIJKROVESIP-LTKCOYKYSA-N. The full InChI is InChI=1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,24,26H,2,5,8,11,14-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?
(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 486.59 g/mol, XLogP of 5.93, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).