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Leukotriene B4

Athanor · official

C20H32O4 · 336.5 g/mol

IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

Also called LTB4, leukotriene, chemoattractant

HormonesLipids
Open in Athanor
The structure of Leukotriene B4
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
Synonyms
LTB4, leukotriene, chemoattractant
+ 36 more

5,12-Hete, (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid, LEUKOTRIENE_B4, 1HGW4DR56D, 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid, 5S,12R-diHETE, DTXSID4037162, CHEBI:15647, (6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate, Leukotriene B, 5,12 diHETE, Leukotriene B 4, Leukotriene B-4, B-4, Leukotriene, RefChem:153149, 5,12 HETE, DTXCID401765891, 6,8,10,14-Eicosatetraenoic acid, 5,12-dihydroxy-, (S-(R*,S*-(E,Z,E,Z)))-, CHEMBL65061, MFCD00135630, 6,8,10,14-Eicosatetraenoic acid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z)-, (S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid, 6,8,10,14-Eicosatetraenoicacid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z)-, UNII-1HGW4DR56D, LTB 4 free acid, starbld0009609, BSPBio_001364, LEUKOTRIENE B4 [MI], BML1-E04, GTPL2487, orb1989612, SCHEMBL2510602, DIHETE 12(s), 5(s), HMS1361E06, HMS1791E06, HMS1989E06

Molecular formula
C20H32O4
Empirical formula
C5H8O
Molecular weight
336.5 g/mol
Exact mass
336.23006
CAS number
71160-24-2
PubChem CID
5280492
Canonical SMILES
CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
Isomeric SMILES
CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
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
InChIKey
VNYSSYRCGWBHLG-AMOLWHMGSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
24
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.55
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
14
TPSA (Ų)
77.8
Formal charge
0
XLogP3
4.1 PubChem
Complexity
421 PubChem
Stereocenters
2 definedCIP: C11: R · C17: S
Double-bond geometry
C6=C7: Z · C9=C10: Z · C13=C14: E · C15=C16: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C71.39%
  • H9.59%
  • O19.02%

Isotope pattern

100%336.23022%337.2333.2%338.236339.239

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
4.16 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.62 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.87 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 336.47
  • log P ≤ 5 (Crippen): 4.16
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: AKos Consulting & Solutions, Alfa Chemistry, ChemoSapiens.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.