(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H72NO10P — CID 134738135

IUPAC(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30,42-43H,3-4,9-10,15-16,20,24,26,29,31-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,30-28+/t42-,43+/m1/s1
InChIKeyIILHYTRWCMXAJH-TVUFZRJMSA-N
MW830.05 g/mol
LogP11.05
Rot. Bonds37

About (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134738135) has the molecular formula C46H72NO10P and a molecular weight of 830.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134738135
Molecular FormulaC46H72NO10P
Molecular Weight830.05 g/mol
Exact Mass829.49
IUPAC Name(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30,42-43H,3-4,9-10,15-16,20,24,26,29,31-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,30-28+/t42-,43+/m1/s1
InChIKeyIILHYTRWCMXAJH-TVUFZRJMSA-N
XLogP11.05
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 131823387
(2S)-2-amino-3-[[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925551
2-amino-3-[[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138162912
2-amino-3-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138312488
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134744124
2-amino-3-[(2-hexadec-9-enoyloxy-3-octadeca-9,12,15-trienoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958437
2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138288638
2-amino-3-[[3-heptanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138253337
(2R)-2-amino-3-[[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134757164
(2S)-2-amino-3-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134746632
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926007
(2S)-2-amino-3-[[(2R)-3-hexadec-9-enoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 163092838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134738135) is (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is IILHYTRWCMXAJH-TVUFZRJMSA-N. The full InChI is InChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30,42-43H,3-4,9-10,15-16,20,24,26,29,31-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,30-28+/t42-,43+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 830.05 g/mol, XLogP of 11.05, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).