(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
C42H72NO10P — CID 134749710
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-27,29,38-39H,3-5,7,9-11,13,15-17,19,21-23,25,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6+,14-12+,20-18+,26-24+,29-27+/t38-,39+/m1/s1
InChIKeyMJRDAVVYYZUXOJ-BDCPCXQJSA-N
MW782.01 g/mol
LogP10.39
Rot. Bonds37
About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134749710) has the molecular formula C42H72NO10P and a molecular weight of 782.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid |
|---|---|
| PubChem CID | 134749710 |
| Molecular Formula | C42H72NO10P |
| Molecular Weight | 782.01 g/mol |
| Exact Mass | 781.49 |
| IUPAC Name | (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid |
| SMILES | CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
| InChI | InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-27,29,38-39H,3-5,7,9-11,13,15-17,19,21-23,25,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6+,14-12+,20-18+,26-24+,29-27+/t38-,39+/m1/s1 |
| InChIKey | MJRDAVVYYZUXOJ-BDCPCXQJSA-N |
| XLogP | 10.39 |
| TPSA | 171.68 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 782.01 |
| LogP ≤ 5 | 10.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134749710) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is MJRDAVVYYZUXOJ-BDCPCXQJSA-N. The full InChI is InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-27,29,38-39H,3-5,7,9-11,13,15-17,19,21-23,25,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6+,14-12+,20-18+,26-24+,29-27+/t38-,39+/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 782.01 g/mol, XLogP of 10.39, 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-[hydroxy-[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134749710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 134749710 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.