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Molecule
Leukotriene B4
CAS: 71160-24-2 · C20H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71160-24-2
- Molecular Formula
- C20H32O4
- Molecular Mass
- 336.47 g/mol
Identifiers
CAS Registry Number
71160-24-2
SMILES
CCCCC/C=CC[C@@H](O)/C=C/C=C/C=C[C@@H](O)CCCC(=O)O
InChI Key
VNYSSYRCGWBHLG-AMOLWHMGSA-N
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Names and Synonyms
- Leukotriene B4 Synonym
- 6,8,10,14-Eicosatetraenoic acid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z)- Synonym
- 6,8,10,14-Eicosatetraenoic acid, 5,12-dihydroxy-, [S-[R*,S*-(E,Z,E,Z)]]- Synonym
- (5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid Synonym
- Leukotriene B4 Synonym
- cis-Leukotriene B4 Synonym
- 5(S),12(R)-Dihydroxy-6-cis,8,10-trans,14-cis-eicosatetraenoic acid Synonym
- LTB4 Synonym
- (5S,12R)-Leukotriene B4 Synonym
- 5,12-DiHETE Synonym
- Leucotriene B4 Synonym
- (+)-Leukotriene B4 Synonym
- 5S,12R-Dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.47 g/mol | CAS Common Chemistry |
| 336.4720000000002 g/mol | RDKit | |
| 336.472 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leukotriene_B4 | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC(O)C=CC=CC=CC(O)CC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N | CAS Common Chemistry |
| Name | Leukotriene B4 | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.158300000000002 | RDKit |
| 4.1583 | RDKit | |
| Molar Refractivity | 98.81940000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 336.23005950399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 336.47 g/mol. Edit any field — others recompute live.
