Athanor by arbastro
download
Library

Thromboxane B2

Athanor · official

C20H34O6 · 370.5 g/mol

IUPAC name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

Also called TXB2, thromboxane

HormonesLipids
Open in Athanor
The structure of Thromboxane B2
Drawn from its SMILES with RDKit
Health hazardWarningSuspected of damaging fertility or the unborn child

Names and identifiers

IUPAC name
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
Synonyms
TXB2, thromboxane, DTXSID60903947
+ 35 more

(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid, V94M3R26ZV, CHEBI:28728, 9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid, (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid, Thromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,13E,15S)-, B2, Thromboxane, 5-Heptenoic acid, 7-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-, (2R-(2alpha(1E,3S*),3beta(Z),4beta,6alpha))-, (Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((E,3S)-3-hydroxyoct-1-enyl)oxan-3-yl)hept-5-enoic acid, RefChem:189795, DTXCID901331895, (Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)tetrahydro-2H-pyran-3-yl)hept-5-enoic acid, UNII-V94M3R26ZV, XNRNNGPBEPRNAR-JQBLCGNGSA-N, PG Thromboxane B2, MFCD00135258, SCHEMBL38223, BML2-B07, orb1690042, orb3141459, CHEMBL1552426, BDBM82210, HMS3648N08, LMFA03030002, MSK158266, AKOS040758541, SMP1_000294, NCGC00161306-01, AS-78188, CAS_54397-85-2, HY-113331, CS-0059625, G12370, T41246, F863534

Molecular formula
C20H34O6
Empirical formula
C10H17O3
Molecular weight
370.5 g/mol
Exact mass
370.23554
CAS number
54397-85-2
PubChem CID
5283137
Canonical SMILES
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O
Isomeric SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
InChIKey
XNRNNGPBEPRNAR-JQBLCGNGSA-N
Molfile

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

Calculated

Heavy atoms
26
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
4
H-bond acceptors
5 computed here · PubChem 6
Rotatable bonds
12
TPSA (Ų)
107.2 computed here · PubChem 107
Formal charge
0
XLogP3
2.4 PubChem
Complexity
448 PubChem
Stereocenters
5 definedCIP: C6: S · C10: R · C12: R · C22: S · C25: S
Double-bond geometry
C8=C9: E · C14=C15: Z
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C64.84%
  • H9.25%
  • O25.91%

Isotope pattern

100%370.23622%371.2393.6%372.241373.244

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
2.56 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.96 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.16 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 370.49
  • log P ≤ 5 (Crippen): 2.56
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 5

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

Warning

Most widely reported: 39 company reports to ECHA. Source [1].

  • Health hazard
  • H361Suspected of damaging fertility or the unborn child

Precautionary statements: P203, P280, P318, P405, P501

Safety data sheets on the supplier’s page: Alfa Chemistry, Clinivex, RR Scientific.

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.